446:
870:
858:
845:
40:
694:
3475:
Robert A. Distasio J.R.; Ryan P. Steele; Young Min Rhee; Yihan Shao & Martin Head-Gordon (2007). "An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis".
774:). For closed-shell molecules (in which all electrons are paired), the spin density is zero everywhere. For open-shell molecules (in which one or more electrons are unpaired), the spin density indicates the distribution of unpaired electrons. Spin density is an indicator of reactivity of radicals.
799:, is defined as the energy of interaction of a positive point charge located at p with the nuclei and electrons of a molecule. A surface for which the electrostatic potential is negative (a negative potential surface) delineates regions in a molecule which are subject to electrophilic attack.
300:
in general, are increasingly common, while qualitative models are still needed for systems that are too large to be subjected to more rigorous treatments. Quantum chemical calculations can supply information to complement existing experimental data or replace it altogether, for example,
810:
Electrostatic potential map (electrophilic indicator) – The most commonly employed property map is the electrostatic potential map. This gives the potential at locations on a particular surface, most commonly a surface of electron density corresponding to overall molecular
681:; which versions 9.0 or later may also be used for molecule building in 2D. A calculations dialogue is used for specification of task and computational method. Data from calculations are displayed in dialogues, or as text output. Additional data analysis, including
822:). The local ionization potential reflects the relative ease of electron removal ("ionization") at any location around a molecule. For example, a surface of "low" local ionization potential for sulfur tetrafluoride demarks the areas which are most easily ionized.
2187:"The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals"
449:
The calculated T1 heat of formation (y axis) relative to the experimental heat of formation (x axis) for a set of >1800 diverse organic molecules from the NIST thermochemical database with mean absolute and RMS errors of 8.5 and 11.5 kJ/mol,
672:
devices. Construction of molecules in 3D is facilitated with molecule builders (included are organic, inorganic, peptide, nucleotide, and substituent builders). 2D construction is supported for organic molecules with a 2D sketch palette. The
2791:
Yan Zhao; Nathan E. Schultz & Donald G. Truhlar (2006). "Design of
Density Functionals by Combining the Method of Constraint Satisfaction with Parameterization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions".
2870:
Yan Zhao & Donald G. Truhlar (2008). "Density
Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States".
3207:
Anna I. Krylov; C. David
Sherrill; Edward F. C. Byrd & Martin Head-Gordon (1998). "Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model".
3083:
C. David
Sherrill; Anna I. Krylov; Edward F. C. Byrd & Martin Head-Gordon (1998). "Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in
3598:
David
Maurice & Martin Head-Gordon (1999). "Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: theory and application to benzopyrene and chalcone".
4069:
Anthony P. Scott & Leo Radom (1996). "Harmonic
Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors".
4135:
Jorg
Kussman & Christian Ochsenfeld (2007). "Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory".
1609:
Michael J. S. Dewar; Eve G. Zoebisch; Eamonn F. Healy; James J. P. Stewart (1985). "Development and use of quantum molecular models. 75. Comparative tests of theoretical procedures for studying chemical reactions".
618:
Conformer library – Locates lowest-energy conformer and associates this with a set of conformers spanning all shapes accessible to the molecule without regard to energy. Used to build libraries for similarity
3404:
Martin
Feyereisena, George Fitzgeralda & Andrew Komornickib (1993). "Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles: Efficient and Reliable Excitation Energy Methods".
756:
experiment. The density may be portrayed in terms of an isosurface (isodensity surface) with the size and shape of the surface being given by the value (or percentage of enclosure) of the electron density.
3131:
Steven R. Gwaltney & Martin Head-Gordon (2000). "A second-order correction to singles and doubles coupled-cluster methods based on a perturbative expansion of a similarity-transformed
Hamiltonian".
709:), the blue area inside the molecule is an area of positive charge (relative to the superstructure, providing a pictorial explanation for fullerene's ability to encapsulate negatively charged species).
571:
Available computational models provide molecular, thermodynamic, QSAR, atomic, graphical, and spectral properties. A calculation dialogue provides access to the following computational tasks:
5046:
2073:
P. J. Stephens; F. J. Devlin; C. F. Chabalowski; M. J. Frisch (1994). "Ab Initio
Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields".
1200:
3999:
Kimberly J. Linenberger; Renee S. Cole & Somnath Sarkar (2011). "Looking Beyond Lewis Structures: A General Chemistry Modeling Experiment Focusing on Physical Properties and Geometry".
3560:
So Hirata & Martin Head-Gordon (1999). "Time-dependent density functional theory for radicals: An improved description of excited states with substantial double excitation character".
2827:
Yan Zhao & Donald G. Truhlar (2008). "A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions".
1185:
4365:
Ditchfield, R; Hehre, W.J; Pople, J. A. (1971). "Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules".
3813:
Larry A. Curtiss; Krishnan Raghavachari; Paul C. Redfern; Vitaly Rassolov & John A. Pople (1998). "Gaussian-3 (G3) theory for molecules containing first and second-row atoms".
4034:
Hyosub Kim; Segun Sulaimon; Sandra Menezes; Anne Son & Warren J. C. Menezes (2011). "A Comparative Study of Successful Central Nervous System Drugs Using Molecular Modeling".
980:
956:
1008:
Spartan Spectra & Properties Database (SSPD) – a set of about 252,000 molecules, with structures, energies, NMR and IR spectra, and wave functions calculated using the EDF2
4284:
John A. Pople; Martin Head-Gordon & Krishnan Raghavachari (1987). "Quadratic configuration interaction. A general technique for determining electron correlation energies".
3679:
John A. Pople; Martin Head-Gordon & Krishnan Raghavachari (1987). "Quadratic configuration interaction. A general technique for determining electron correlation energies".
1190:
713:
Graphical models, especially molecular orbitals, electron density, and electrostatic potential maps, are a routine means of molecular visualization in chemistry education.
320:
Spartan applies computational chemistry methods (theoretical models) to many standard tasks that provide calculated data applicable to the determination of molecular shape
5543:
4182:
Krzysztof Wolinski; James F. Hinton; Peter Pulay (1990). "Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations".
31:
4539:
595:
geometry - Locates the nearest first-order saddle point (a maximum in a single dimension and minima in all others) and provides energy and associated properties.
3013:
Krishnan Raghavachari; Gary W. Trucks; John A. Pople and; Martin Head-Gordon (1989). "A fifth-order perturbation comparison of electron correlation theories".
1348:
Larry A. Curtiss; Paul C. Redfern; Krishnan Raghavachari; Vitaly Rassolov & John A. Pople (1998). "Gaussian-3 theory using reduced Møller-Plesset order".
4486:
306:
1789:
Gerd B. Rocha; Ricardo O. Freire; Alfredo M. Simas; James J. P. Stewart (2006). "RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I".
625:– Steps a molecule or system through a user defined coordinate set, providing equilibrium geometries for each step (subject to user-specified constraints).
1888:& Donald G. Truhlar (2007). "Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges".
848:
The calculated (DFT/EDF2/6-31G*) IR spectra (red), scaled and optimized to the experimental FT-IR spectra (blue) of phenyl 9-acridinecarboxylate (below).
1045:
503:
5533:
292:, by modeling the steric and electronic demands of the reactants. Quantitative calculations, leading directly to information about the geometries of
1746:
James J. P. Stewart (2004). "Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elements".
526:
237:
4868:
1709:"Optimization of parameters for semiempirical methods. III Extension of PM3 to Be, Mg, Zn, Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, Hg, Tl, Pb, and Bi"
368:
416:
284:
are also called upon to furnish information about mechanisms and product distributions of chemical reactions, either directly by calculations on
611:– Obtains a selection of low-energy conformers. Commonly used to identify the shapes a specific molecule is likely to adopt and to determine a
5238:
5011:
5538:
5528:
4268:
4243:
4218:
3983:
2978:
George D. Purvis & Rodney J. Bartlett (1982). "A full coupled-cluster singles and doubles model: The inclusion of disconnected triples".
2153:
Peter M. W. Gill, Yeh Lin Ching and Michael W. George (2004). "EDF2: A density functional for predicting molecular vibrational frequencies".
1327:
829:, wherein the (absolute value) of the lowest-unoccupied molecular orbital (the LUMO) is mapped onto a size surface (again, most commonly the
341:
1533:
1390:
Ohlinger, William S.; Philip E. Klunzinger; Bernard J. Deppmeier; Warren J. Hehre (2009). "Efficient Calculation of Heats of Formation".
5343:
3323:
Pople, J. A.; Seeger, R.; Krishnan, R. (1977). "Variational configuration interaction methods and comparison with perturbation theory".
1195:
578:– For a given geometry, provides energy and associated properties of a molecule or system. If quantum chemical models are employed, the
552:
543:
539:
256:
241:
4693:
3719:"Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles: Efficient and Reliable Excitation Energy Methods"
3377:
Krishnan Raghavachari & John A. Pople (1978). "Approximate fourth-order perturbation theory of the electron correlation energy".
1547:
Matthew Clark; Richard D. Cramer III & Nicole Van Opdenbosch (1989). "Validation of the general purpose tripos 5.2 force field".
3958:
3898:
1504:
1256:
2579:
J. P. Perdew & A. Zunger (1986). "Self-interaction correction to density-functional approximations for many-electron systems".
631:
analysis – quantifies the likeness of molecules (and optionally their conformers) based on either structure or chemical function (
5298:
4479:
4097:
Benny G. Johnson & Jan Florián (1995). "The prediction of Raman spectra by density functional theory. Preliminary findings".
1582:
Michael J. S. Dewar & Walter Thiel (1977). "Ground states of molecules. 38. The MNDO method. Approximations and parameters".
972:
5303:
4927:
4828:
4319:
McDonald, R. S.; Paul A. Wilks (1988). "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form".
266:
Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules.
5065:
1520:
Thomas A. Halgren (1996). "Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94".
899:
2495:
John P. Perdew & Yue Wang (1992). "Accurate and simple analytic representation of the electron-gas correlation energy".
2402:
John P. Perdew & Yue Wang (1992). "Accurate and simple analytic representation of the electron-gas correlation energy".
1834:"Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements"
1072:(CSD) - a large repository of small molecule organic and inorganic experimental crystal structures of about 600,000 entries.
412:
5488:
5156:
4996:
4773:
2446:
1069:
5208:
1973:
John P. Perdew (1986). "Density-functional approximation for the correlation energy of the inhomogeneous electron gas".
3639:"A doubles correction to electronic excited states from configuration interaction in the space of single substitutions"
2447:"Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis"
825:
LUMO map (nucleophilic indicator) – Maps of molecular orbitals may also lead to graphical indicators. For example, the
4472:
360:
85:
5253:
3350:
Pople, John A.; Binkley, J. Stephen; Seeger, Rolf (1976). "Theoretical models incorporating electron correlation".
914:
622:
329:
5478:
5182:
4848:
4534:
2716:
A. Daniel Boese & Jan M. L. Martin (2004). "Development of density functionals for thermochemical kinetics".
1175:
1039:
1032:
1009:
534:
424:
270:
calculations on complex molecules are common in the chemical community. Quantum chemical calculations, including
248:
2622:
John P. Perdew; Kieron Burke & Matthias Ernzerhof (1996). "Generalized Gradient Approximation Made Simple".
445:
30:
4687:
1243:
962:
945:
661:
608:
321:
114:
17:
4808:
4577:
1022:
844:
408:
392:
271:
2673:
A. D. Becke & M. R. Roussel (1989). "Exchange holes in inhomogeneous systems: A coordinate-space model".
4495:
3914:
Alan J. Shusterman & Gwendolyn P. Shusterman (1997). "Teaching Chemistry with Electron Density Models".
784:
364:
293:
281:
229:
182:
3288:
Head-Gordon, Martin; Pople, John A.; Frisch, Michael J. (1988). "MP2 energy evaluation by direct methods".
612:
289:
275:
1930:
A. D. Becke (1988). "Density-functional exchange-energy approximation with correct asymptotic behavior".
252:
5353:
5243:
5187:
2023:"Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density"
1885:
1313:
1026:
1013:
892:
753:
628:
396:
333:
1019:
Spartan Molecular Database (SMD) – a set of about 100,000 molecules calculated from following models:
979:
Experimental spectra may be imported for comparison with calculated spectra: IR and UV/vis spectra in
4988:
4909:
4626:
4569:
4374:
4328:
4293:
4145:
4106:
4043:
4008:
3923:
3822:
3785:
3730:
3688:
3650:
3608:
3569:
3531:
3414:
3297:
3262:
3217:
3176:
3141:
3105:
3057:
3022:
2987:
2944:
2880:
2836:
2735:
2682:
2631:
2588:
2551:
2504:
2461:
2411:
2376:
2341:
2304:
2234:
2122:
2034:
1982:
1939:
1672:
James J. P. Stewart (1989). "Optimization of parameters for semiempirical methods II. Applications".
1399:
1357:
1285:
984:
777:
194:
5432:
5268:
4862:
4803:
4712:
4681:
869:
857:
356:
310:
267:
233:
225:
197:
178:
173:
4177:
4175:
5367:
5248:
5141:
5016:
4941:
4647:
4621:
4344:
3754:
3522:
Erich Runge & E. K. U. Gross (1984). "Density-Functional Theory for Time-Dependent Systems".
3501:
3457:
3167:
Troy Van Voorhis & Martin Head-Gordon (2000). "The quadratic coupled cluster doubles model".
2759:
2725:
2655:
2477:
2258:
2090:
1814:
1771:
1728:
1689:
1654:
1564:
1450:
905:
789:
602:
586:
337:
325:
314:
297:
153:
2929:
2540:"Density-functional approximation for the correlation energy of the inhomogeneous electron gas"
5273:
5040:
4783:
4707:
4662:
4601:
4434:
4264:
4239:
4214:
4161:
3979:
3954:
3894:
3746:
3493:
3440:
Florian Weigend & Marco Häser (1997). "RI-MP2: first derivatives and global consistency".
2960:
2896:
2852:
2809:
2751:
2698:
2647:
2604:
2520:
2427:
2250:
2223:"Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections"
2113:
Ross D. Adamsona, Peter M. W. Gill and John A. Pople (1998). "Empirical density functionals".
2050:
1998:
1955:
1905:
1863:
1806:
1763:
1637:
James J. P. Stewart (1989). "Optimization of parameters for semiempirical methods I. Method".
1500:
1415:
1323:
1252:
926:
723:
682:
674:
636:
598:
471:
138:
2913:
5494:
5171:
5101:
5096:
4587:
4424:
4382:
4336:
4301:
4191:
4153:
4114:
4079:
4051:
4016:
3931:
3830:
3793:
3738:
3696:
3658:
3616:
3577:
3539:
3485:
3449:
3422:
3386:
3359:
3332:
3305:
3270:
3225:
3184:
3149:
3113:
3065:
3030:
2995:
2952:
2888:
2844:
2801:
2743:
2690:
2639:
2596:
2559:
2512:
2469:
2419:
2384:
2349:
2312:
2242:
2198:
2162:
2130:
2082:
2042:
1990:
1947:
1897:
1853:
1845:
1798:
1755:
1720:
1681:
1646:
1619:
1591:
1556:
1529:
1477:
1442:
1407:
1365:
1293:
729:
592:
430:
402:
285:
189:
133:
3718:
2367:
A.T.B. Gilbert & P.M.W. Gill (1999). "Decomposition of exchange-correlation energies".
2222:
814:
Local ionization potential map – Is defined as the sum over orbital electron densities, ρi(
5483:
4917:
4616:
4504:
1180:
575:
489:
380:
302:
4413:"The Cambridge Structural Database: a quarter of a million crystal structures and rising"
3247:
3048:
Troy Van Voorhis & Martin Head-Gordon (2001). "Two-body coupled cluster expansions".
4378:
4332:
4297:
4149:
4110:
4047:
4012:
3927:
3826:
3789:
3734:
3692:
3654:
3612:
3573:
3535:
3418:
3301:
3266:
3221:
3180:
3145:
3109:
3061:
3026:
2991:
2948:
2884:
2840:
2739:
2686:
2635:
2592:
2555:
2508:
2465:
2415:
2380:
2345:
2308:
2238:
2126:
2038:
1986:
1943:
1403:
1361:
1289:
5409:
5308:
4778:
1858:
1833:
933:
922:
384:
376:
39:
3581:
3188:
3153:
3034:
2388:
2134:
766:), is defined as the difference in electron density formed by electrons of α spin, ρα(
5522:
5177:
4950:
4889:
4876:
4513:
4118:
3662:
3426:
3309:
2481:
988:
937:
648:
632:
579:
517:
126:
4348:
3772:
Larry A. Curtiss; Krishnan Raghavachari; Gary W. Trucks & John A. Pople (1991).
3758:
3461:
2763:
2262:
2094:
1775:
1732:
1693:
1658:
1568:
1454:
818:) times absolute orbital energies, ∈i, and divided by the total electron density, ρ(
5437:
4843:
4813:
4529:
4464:
3860:
3505:
2659:
1818:
759:
259:
including G3(MP2) and T1. Quantum chemistry calculations in Spartan are powered by
589:- Locates the nearest local minimum and provides energy and associated properties.
3593:
3591:
5263:
5258:
4582:
3885:
3555:
3553:
2643:
644:
3543:
5427:
5383:
5192:
4818:
4793:
4554:
4429:
4412:
3637:
Martin Head-Gordon; Rudolph J. Rico; Manabu Oumi & Timothy J. Lee (1994).
3620:
2516:
2423:
2353:
2317:
2292:
2203:
2186:
2022:
1849:
1759:
1433:
Krylov, Anna I.; Gill, Peter M.W. (2013). "Q-Chem: an engine for innovation".
693:
640:
50:
4340:
3774:"Gaussian-2 theory for molecular energies of first- and second-row compounds"
2694:
2600:
2564:
2539:
1994:
1951:
1298:
1273:
1066:
NMRShiftDB – an open-source database of experimental H and C chemical shifts.
5504:
5414:
5393:
5388:
5338:
5318:
4524:
2930:"Systematic optimization of long-range corrected hybrid density functionals"
2161:(4). Commonwealth Scientific and Industrial Research Organization: 365–370.
2046:
1097:
702:
669:
665:
4438:
4165:
3750:
3497:
3274:
2964:
2900:
2856:
2813:
2755:
2651:
2524:
2431:
2254:
1909:
1867:
1810:
1767:
1419:
3517:
3515:
3453:
3390:
3363:
3336:
2702:
2608:
2054:
2002:
1959:
1724:
1685:
1650:
1560:
1534:
10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
1232:, David Young, Wiley-Interscience, 2001. Appendix A. A.1.6 pg 330, Spartan
647:). Quantifies likeness of a molecule (and optionally its conformers) to a
5467:
5422:
5333:
5323:
5293:
5161:
5086:
5081:
4884:
4823:
4788:
4732:
4642:
2332:
Peter M. W. Gill (1996). "A new gradient-corrected exchange functional".
830:
678:
601:– Locates lowest-energy conformation. Often performed before calculating
344:
274:
molecular orbital calculations, but especially calculations that include
4195:
2730:
2086:
1623:
1595:
1481:
5121:
5106:
4963:
4894:
4752:
4742:
4727:
4667:
4657:
4652:
1242:
Hehre, Warren J.; Leo Radom; Paul v.R. Schleyer; John A. Pople (1986).
1106:
122:
4386:
4157:
4083:
4055:
4020:
3935:
3742:
3489:
3069:
2956:
2892:
2848:
2805:
2747:
1901:
1802:
1446:
1411:
363:(MMFF), (for validation test suite), MMFF with extensions, and SYBYL,
5499:
5348:
5313:
5288:
5283:
5278:
5233:
5228:
5223:
5151:
5146:
5136:
5116:
5076:
5071:
5060:
5021:
5006:
4978:
4973:
4968:
4922:
4833:
4757:
4722:
4544:
4399:
4305:
3834:
3798:
3773:
3700:
3229:
3117:
2999:
2278:
2246:
1369:
1170:
260:
158:
56:
4259:
Silverstein, Robert M.; Francis X. Webster; David J. Kiemle (2005).
4209:
Silverstein, Robert M.; Francis X. Webster; David J. Kiemle (2005).
3638:
2776:
2473:
2166:
1708:
118:
5462:
5457:
5218:
5213:
5166:
5126:
5111:
5001:
4899:
4798:
4747:
4559:
4549:
3978:. Wavefunction, Inc. pp. CH.2 & CH.11 modeling problems.
843:
692:
497:
CCSD, CCSD(T), CCSD(2), OD, OD(T), OD(2), QCCD, VOD, VOD(2), VQCCD
478:
Truhlar group functionals: M05, M05-2X, M06, M06-L M06-2X, M06-HF
444:
347:, molecular (and atomic) properties, reactivity, and selectivity.
146:
16:
This article is about chemistry software. For other software, see
991:
spectral databases is available for IR, NMR, and UV/vis spectra.
5131:
5091:
5026:
4958:
4737:
4717:
3891:
A Guide to Molecular Mechanics and Quantum Chemical Calculations
1435:
Wiley Interdisciplinary Reviews: Computational Molecular Science
1088:
372:
142:
4468:
3248:"Note on an Approximation Treatment form Many-Electron Systems"
2297:
Mathematical Proceedings of the Cambridge Philosophical Society
770:), and the electron density formed by electrons of β spin, ρβ(
833:
density), providing an indication of nucleophilic reactivity.
5047:
List of quantum chemistry and solid-state physics software
4213:. John Wiley & Sons, Inc. pp. 250–254, 259, 267.
4130:
4128:
1468:
Hammond, G. S. (1955). "A Correlation of Reaction Rates".
1201:
List of quantum chemistry and solid state physics software
4456:
3887:
An assessment of most computational models is available.
1218:
208:
3949:
Hehre, Warren J.; Alan Shusterman; Janet Nelson (1998).
460:: HF, Slater-Dirac, Becke88, Gill96, GG99, B(EDF1), PW91
1186:
Comparison of software for molecular mechanics modeling
3216:(24). The American Institute of Physics: 10669–10678.
1884:
Aleksandr V. Marenich; Ryan M. Olson; Casey P. Kelly;
981:
Joint Committee on Atomic and Molecular Physical Data
957:
Heteronuclear single-quantum correlation spectroscopy
3821:(18). The American Institute of Physics: 7764–7776.
3784:(11). The American Institute of Physics: 7221–7231.
3104:(11). The American Institute of Physics: 4171–4182.
3056:(11). The American Institute of Physics: 5033–5041.
2835:(19). American Institute of Physics: 194101–194119.
1356:(10). The American Institute of Physics: 4703–4710.
1075:
NIST database of experimental IR and UV/vis spectra.
232:
application from Wavefunction. It contains code for
5450:
5402:
5376:
5366:
5201:
5053:
5039:
4987:
4949:
4940:
4908:
4875:
4861:
4766:
4700:
4680:
4635:
4609:
4600:
4568:
4512:
4503:
2986:(4). The American Institute of Physics: 1910–1919.
2943:(8). American Institute of Physics: 084106–084121.
2021:Lee, Chengeth; Weitao Yang; Robert G. Parr (1988).
1191:
List of software for Monte Carlo molecular modeling
481:
Head-Gordon group functionals: ωB97, ωB97X, ωB97X-D
309:(QSAR) analyses, and intermolecular potentials for
203:
188:
172:
164:
152:
132:
110:
84:
62:
49:
2503:(23). The American Physical Society: 13244–13249.
748:is the number of electrons inside a small volume d
4292:(10). American Institute of Physics: 5968–35975.
3951:Molecular Modeling Workbook for Organic Chemistry
3856:
3854:
3852:
3850:
3848:
3846:
3844:
3712:
3710:
3687:(10). American Institute of Physics: 5968–35975.
726:(highest occupied, lowest unoccupied, and others)
4327:(1). Society for Applied Spectroscopy: 151–162.
4263:. John Wiley & Sons, Inc. pp. 254–263.
4261:Spectroscopy Identification of Organic Compounds
4238:. John Wiley & Sons, Inc. pp. 209–215.
4211:Spectroscopy Identification of Organic Compounds
2587:(12). The American Physical Society: 8822–8824.
2550:(10). The American Physical Society: 5048–5079.
2274:
2272:
1497:Molecular modelling: principles and applications
3864:Hehre, Warren J.; Ohlinger, William S. (2013).
2681:(8). The American Physical Society: 3761–3767.
2293:"Note on Exchange Phenomena in the Thomas Atom"
3632:
3630:
3448:(1–4). Springer Berlin / Heidelberg: 331–340.
2928:Jeng-Da Chai & Martin Head-Gordon (2006).
2410:(23). American Physical Society: 13244–13249.
2197:(1–3). Springer Berlin / Heidelberg: 215–241.
1343:
1341:
1339:
4480:
3261:(7). The American Physical Society: 618–622.
999:Spartan accesses several external databases.
615:for calculating average molecular properties.
328:(equilibrium and transition state geometry),
8:
4360:
4358:
4144:(5). American Institute of Physics: 054103.
3881:
3879:
3877:
3875:
3717:Rhee, Young Min; Martin Head-Gordon (2007).
2630:(18). American Physical Society: 3865–3868.
2221:J. D. Chai & Martin Head-Gordon (2008).
1981:(12). American Physical Society: 8822–8824.
685:, is possible from an internal spreadsheet.
664:. Touch screen operations are supported for
307:quantitative structure-activity relationship
23:
3530:(12). American Physical Society: 997–1000.
3202:
3200:
3198:
1938:(6). American Physical Society: 3098–3100.
439:: BP, BLYP, B3LYP, EDF1, EDF2, M06, ωB97X-D
5373:
5050:
4946:
4872:
4697:
4606:
4509:
4487:
4473:
4465:
3379:International Journal of Quantum Chemistry
3352:International Journal of Quantum Chemistry
3325:International Journal of Quantum Chemistry
2794:Journal of Chemical Theory and Computation
2445:Vosko, S.H.; Wilk, L.; Nusair, M. (1980).
2216:
2214:
1890:Journal of Chemical Theory and Computation
1754:(2). Springer Berlin-Heidelberg: 155–164.
881:The molecule phenyl 9-acridinecarboxylate.
38:
22:
4428:
3893:. Irvine, California: Wavefunction, Inc.
3797:
2729:
2563:
2316:
2202:
2185:Yan Zhao & Donald G. Truhlar (2008).
2033:(2). American Physical Society: 785–789.
1857:
1385:
1383:
1381:
1379:
1297:
1129:2002 Spartan'02 Unix, Linux, Windows, Mac
475:: B3PW91, B3LYP, B3LYP5, EDF1, EDF2, BMK
278:, are more time-consuming in comparison.
5544:Monte Carlo molecular modelling software
4184:Journal of the American Chemical Society
3868:. Irvine, California: Wavefunction, Inc.
3246:Chr. Møller & M. S. Plesset (1934).
2068:
2066:
2064:
1612:Journal of the American Chemical Society
1584:Journal of the American Chemical Society
1499:. Englewood Cliffs, N.J: Prentice Hall.
1470:Journal of the American Chemical Society
1004:Quantum chemical calculations databases:
983:(JCAMP) (.dx) format and NMR spectra in
527:Time-dependent density functional theory
4869:List of protein-ligand docking software
3607:(10). Taylor & Francis: 1533–1541.
2923:
2921:
2148:
2146:
2144:
2108:
2106:
2104:
1272:Hohenberg, Pierre; Walter Kohn (1964).
1211:
3674:
3672:
3241:
3239:
2786:
2784:
2180:
2178:
2176:
2016:
2014:
2012:
1925:
1923:
1921:
1919:
1879:
1877:
1791:The Journal of Computational Chemistry
1713:The Journal of Computational Chemistry
1674:The Journal of Computational Chemistry
1639:The Journal of Computational Chemistry
887:Available spectra data and plots for:
4078:(41). ACS Publications: 16502–16513.
2879:(49). ACS Publications: 13126–13130.
2081:(45). ACS Publications: 11623–11627.
1319:Essentials of Computational Chemistry
7:
3866:Spartan'14 Tutorial and User's Guide
2460:(8). NRC Research Press: 1200–1211.
2340:(2). Taylor & Francis: 433–445.
1048:with 6-31G* and 6-311+G** basis sets
1035:with 6-31G* and 6-311+G** basis sets
736:), is a function of the coordinates
660:The software contains an integrated
4190:(23). ACS Publications: 8251–8260.
4042:(10). ACS Publications: 1389–1393.
3861:Spartan Tutorial & User's Guide
3729:(24). ACS Publications: 5314–5326.
3723:The Journal of Physical Chemistry A
2873:The Journal of Physical Chemistry A
2227:Physical Chemistry Chemical Physics
1618:(13). ACS Publications: 3902–3909.
1590:(15). ACS Publications: 4899–4907.
1398:(10). ACS Publications: 2165–2175.
1392:The Journal of Physical Chemistry A
1196:Quantum chemistry composite methods
936:, Boltzmann averaged shifts, and C
553:Quantum chemistry composite methods
544:quadratic configuration interaction
4694:List of molecular graphics systems
3478:Journal of Computational Chemistry
2303:(3). Cambridge Journals: 376–385.
2233:(44). RSC Publishing: 6615–66120.
1896:(6). ACS Publications: 2011–2033.
1549:Journal of Computational Chemistry
1522:Journal of Computational Chemistry
1134:Windows, Macintosh, Linux versions
1025:with 3-21G, 6-31G*, and 6-311+G**
417:restricted open-shell Hartree–Fock
14:
4072:The Journal of Physical Chemistry
4036:The Journal of Chemical Education
4001:The Journal of Chemical Education
3916:The Journal of Chemical Education
2075:The Journal of Physical Chemistry
1838:The Journal of Molecular Modeling
1748:The Journal of Molecular Modeling
1171:Q-Chem quantum chemistry software
752:. This is what is measured in an
466:: VWN, LYP, PW91, P86, PZ81, PBE.
5534:Computational chemistry software
4007:(7). ACS Publications: 962–965.
3922:(7). ACS Publications: 771–775.
3021:(6). Elsevier Science: 479–483.
2800:(2). ACS Publications: 364–382.
1476:(2). ACS Publications: 334–338.
868:
856:
44:Spartan graphical user interface
29:
4928:Molecular Operating Environment
4829:Molecular Operating Environment
4286:The Journal of Chemical Physics
4138:The Journal of Chemical Physics
3815:The Journal of Chemical Physics
3778:The Journal of Chemical Physics
3681:The Journal of Chemical Physics
3210:The Journal of Chemical Physics
3098:The Journal of Chemical Physics
3050:The Journal of Chemical Physics
2980:The Journal of Chemical Physics
2937:The Journal of Chemical Physics
2829:The Journal of Chemical Physics
2718:The Journal of Chemical Physics
2155:Australian Journal of Chemistry
1350:The Journal of Chemical Physics
1111:1996 Mac Spartan Plus Macintosh
985:Chemical Markup Language (.cml)
605:using a quantum chemical model.
4521:Avalon Cheminformatics Toolkit
4236:Understanding NMR Spectroscopy
3976:Organic Synthesis, 3rd Edition
3442:Theoretical Chemistry Accounts
2191:Theoretical Chemistry Accounts
1126:2000 Mac Spartan Pro Macintosh
900:Fourier transform spectroscopy
1:
3582:10.1016/S0009-2614(99)00137-2
3189:10.1016/S0009-2614(00)01137-4
3154:10.1016/S0009-2614(00)00423-1
3035:10.1016/S0009-2614(89)87395-6
2389:10.1016/S0009-2614(99)00836-2
2135:10.1016/S0009-2614(97)01282-7
1070:Cambridge Structural Database
677:version interface can access
282:Quantum chemical calculations
5539:Electronic structure methods
5529:Molecular modelling software
4119:10.1016/0009-2614(95)01186-9
3663:10.1016/0009-2614(94)00070-0
3427:10.1016/0009-2614(93)87156-W
3310:10.1016/0009-2614(88)85250-3
1832:James J. P. Stewart (2007).
1707:James J. P. Stewart (1991).
1274:"Inhomogeneous electron gas"
1117:1997 PC Spartan Plus Windows
637:positive–negative ionizables
2644:10.1103/PhysRevLett.77.3865
2454:Canadian Journal of Physics
1844:(12). Springer: 1173–1213.
1123:1999 PC Spartan Pro Windows
1120:1999 Spartan version 5 Unix
1114:1997 Spartan version 4 Unix
1102:1995 Spartan version 3 Unix
1093:1993 Spartan version 2 Unix
699:electrostatic potential map
369:Semi-empirical calculations
361:Merck Molecular Force Field
355:This software provides the
68:; 33 years ago
5560:
4105:(1–2). Elsevier: 120–125.
3974:Smith, Michael B. (2010).
3568:(5–6). Elsevier: 375–382.
3544:10.1103/PhysRevLett.52.997
3413:(5–6). Elsevier: 359–363.
3175:(5–6). Elsevier: 585–594.
2375:(5–6). Elsevier: 511–521.
915:Nuclear magnetic resonance
93:; 3 years ago
91:Spartan'20 v.1.1 / 2021
15:
4535:Chemistry Development Kit
4430:10.1107/S0108768102003890
3889:Hehre, Warren J. (2003).
3621:10.1080/00268979909483096
2517:10.1103/PhysRevB.45.13244
2424:10.1103/PhysRevB.45.13244
2354:10.1080/00268979609482484
2318:10.1017/S0305004100016108
2204:10.1007/s00214-007-0310-x
1850:10.1007/s00894-007-0233-4
1760:10.1007/s00894-004-0183-z
1495:Leach, Andrew R. (2001).
1322:. John Wiley & Sons.
1251:. John Wiley & Sons.
1176:Molecular design software
1010:density functional theory
805:Composite surfaces (maps)
535:Configuration interaction
425:Density functional theory
249:density functional models
106:
80:
55:Wavefunction, Inc. &
37:
28:
4341:10.1366/0003702884428734
4099:Chemical Physics Letters
3649:(1–2). Elsevier: 21–29.
3643:Chemical Physics Letters
3562:Chemical Physics Letters
3407:Chemical Physics Letters
3290:Chemical Physics Letters
3169:Chemical Physics Letters
3140:(1–2). Elsevier: 21–28.
3134:Chemical Physics Letters
3015:Chemical Physics Letters
2695:10.1103/PhysRevA.39.3761
2601:10.1103/PhysRevB.33.8822
2565:10.1103/PhysRevB.23.5048
2369:Chemical Physics Letters
2115:Chemical Physics Letters
1995:10.1103/PhysRevB.33.8822
1952:10.1103/PhysRevA.38.3098
1299:10.1103/PhysRev.136.B864
1248:molecular orbital theory
662:graphical user interface
656:Graphical user interface
555:, thermochemical recipes
18:Spartan (disambiguation)
4496:Computational chemistry
3524:Physical Review Letters
2624:Physical Review Letters
2121:(5–6). Elsevier: 6–11.
2047:10.1103/PhysRevB.37.785
1230:Computational Chemistry
1087:1991 Spartan version 1
1062:Experimental databases:
790:Electrostatic potential
785:accessible surface area
697:A cut-away view of the
464:Correlation functionals
351:Computational abilities
230:computational chemistry
183:computational chemistry
4234:Keeler, James (2010).
3275:10.1103/PhysRev.46.618
2279:NIST Chemistry WebBook
1314:Cramer, Christopher J.
849:
740:, defined such that ρ(
710:
613:Boltzmann distribution
609:Conformer distribution
451:
276:electronic correlation
257:thermochemical recipes
238:semi-empirical methods
4411:Allen, Frank (2002).
3953:. Wavefunction, Inc.
3454:10.1007/s002140050269
3391:10.1002/qua.560140109
3364:10.1002/qua.560100802
3337:10.1002/qua.560120820
2538:J. P. Perdew (1981).
2291:P.A.M. Dirac (1930).
1886:Christopher J. Cramer
1725:10.1002/jcc.540120306
1686:10.1002/jcc.540100209
1651:10.1002/jcc.540100208
1561:10.1002/jcc.540100804
1082:Major release history
1042:with 6-31G* basis set
893:Infrared spectroscopy
847:
840:Spectral calculations
696:
599:Equilibrium conformer
546:(QCISD(T)), RI-CIS(D)
511:MP2, MP3, MP4, RI-MP2
448:
397:self-consistent field
4461:, Wavefunction, Inc.
4321:Applied Spectroscopy
778:Van der Waals radius
458:Exchange functionals
437:Standard functionals
5433:JME Molecule Editor
4682:Molecular modelling
4417:Acta Crystallogr. B
4379:1971JChPh..54..724D
4333:1988ApSpe..42..151M
4298:1987JChPh..87.5968P
4196:10.1021/ja00179a005
4150:2007JChPh.127e4103K
4111:1995CPL...247..120J
4048:2011JChEd..88.1389K
4013:2011JChEd..88..962L
3928:1997JChEd..74..771S
3827:1998JChPh.109.7764C
3790:1991JChPh..94.7221C
3735:2007JPCA..111.5314R
3693:1987JChPh..87.5968P
3655:1994CPL...219...21H
3613:1999MolPh..96.1533M
3574:1999CPL...302..375H
3536:1984PhRvL..52..997R
3419:1993CPL...208..359F
3302:1988CPL...153..503H
3267:1934PhRv...46..618M
3222:1998JChPh.10910669K
3181:2000CPL...330..585V
3146:2000CPL...323...21G
3110:1998JChPh.109.4171S
3062:2001JChPh.115.5033V
3027:1989CPL...157..479R
2992:1982JChPh..76.1910P
2949:2008JChPh.128h4106C
2885:2006JPCA..11013126Z
2841:2006JChPh.125s4101Z
2740:2004JChPh.121.3405B
2687:1989PhRvA..39.3761B
2636:1996PhRvL..77.3865P
2593:1986PhRvB..33.8822P
2556:1981PhRvB..23.5048P
2509:1992PhRvB..4513244P
2466:1980CaJPh..58.1200V
2416:1992PhRvB..4513244P
2381:1999CPL...312..511G
2346:1996MolPh..89..433G
2309:1930PCPS...26..376D
2239:2008PCCP...10.6615C
2127:1998CPL...284....6A
2087:10.1021/j100096a001
2039:1988PhRvB..37..785L
1987:1986PhRvB..33.8822P
1944:1988PhRvA..38.3098B
1624:10.1021/ja00299a024
1596:10.1021/ja00457a004
1482:10.1021/ja01607a027
1404:2009JPCA..113.2165O
1362:1999JChPh.110.4703C
1290:1964PhRv..136..864H
560:T1, G2, G3, G3(MP2)
357:molecular mechanics
311:molecular mechanics
298:reaction mechanisms
290:Hammond's postulate
272:Hartree–Fock method
268:Molecular mechanics
234:molecular mechanics
226:molecular modelling
198:commercial software
179:Molecular modelling
25:
5368:Skeletal structure
4942:Molecular dynamics
4648:Chemical WorkBench
1219:Wavefunction, Inc.
1040:density functional
1033:density functional
987:format. Access to
953:2D C vs H Spectra
942:2D H vs H Spectra
927:coupling constants
906:Raman spectroscopy
850:
724:Molecular orbitals
711:
635:acceptors–donors,
587:molecular geometry
472:hybrid functionals
452:
315:molecular dynamics
5516:
5515:
5446:
5445:
5362:
5361:
5041:Quantum chemistry
5035:
5034:
4936:
4935:
4863:Molecular docking
4857:
4856:
4784:Atomistix ToolKit
4708:Ascalaph Designer
4676:
4675:
4602:Chemical kinetics
4596:
4595:
4387:10.1063/1.1674902
4270:978-0-471-39362-7
4245:978-0-470-74608-0
4220:978-0-471-39362-7
4158:10.1063/1.2749509
4084:10.1021/jp960976r
4056:10.1021/ed100824u
4021:10.1021/ed100727r
3985:978-1-890661-40-3
3936:10.1021/ed074p771
3743:10.1021/jp068409j
3601:Molecular Physics
3490:10.1002/jcc.20604
3070:10.1063/1.1390516
2957:10.1063/1.2834918
2914:Head-Gordon Group
2893:10.1021/jp066479k
2849:10.1063/1.2370993
2806:10.1021/ct0502763
2748:10.1063/1.1774975
2675:Physical Review A
2581:Physical Review B
2544:Physical Review B
2497:Physical Review B
2404:Physical Review B
2334:Molecular Physics
2027:Physical Review B
1975:Physical Review B
1932:Physical Review A
1902:10.1021/ct7001418
1803:10.1002/jcc.20425
1797:(10): 1101–1111.
1447:10.1002/wcms.1122
1412:10.1021/jp810144q
1329:978-0-470-09182-1
1284:(3B): B864–B871.
1096:1994 Mac Spartan
792:– The potential,
762:– The density, ρ(
754:X-ray diffraction
732:– The density, ρ(
683:linear regression
429:, available with
401:, available with
294:transition states
286:transition states
253:post-Hartree–Fock
219:
218:
5551:
5495:Materials Studio
5374:
5172:Quantum ESPRESSO
5051:
4947:
4873:
4698:
4607:
4588:Discovery Studio
4510:
4489:
4482:
4475:
4466:
4460:
4459:
4457:Official website
4443:
4442:
4432:
4408:
4402:
4397:
4391:
4390:
4362:
4353:
4352:
4316:
4310:
4309:
4306:10.1063/1.453520
4281:
4275:
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4256:
4250:
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4231:
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3911:
3905:
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3883:
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3858:
3839:
3838:
3835:10.1063/1.477422
3810:
3804:
3803:
3801:
3799:10.1063/1.460205
3769:
3763:
3762:
3714:
3705:
3704:
3701:10.1063/1.453520
3676:
3667:
3666:
3634:
3625:
3624:
3595:
3586:
3585:
3557:
3548:
3547:
3519:
3510:
3509:
3472:
3466:
3465:
3437:
3431:
3430:
3401:
3395:
3394:
3374:
3368:
3367:
3347:
3341:
3340:
3331:(S11): 149–163.
3320:
3314:
3313:
3285:
3279:
3278:
3252:
3243:
3234:
3233:
3230:10.1063/1.477764
3204:
3193:
3192:
3164:
3158:
3157:
3128:
3122:
3121:
3118:10.1063/1.477023
3095:
3094:
3093:
3080:
3074:
3073:
3045:
3039:
3038:
3010:
3004:
3003:
3000:10.1063/1.443164
2975:
2969:
2968:
2934:
2925:
2916:
2911:
2905:
2904:
2867:
2861:
2860:
2824:
2818:
2817:
2788:
2779:
2774:
2768:
2767:
2733:
2724:(8): 3405–3417.
2713:
2707:
2706:
2670:
2664:
2663:
2619:
2613:
2612:
2576:
2570:
2569:
2567:
2535:
2529:
2528:
2492:
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2485:
2451:
2442:
2436:
2435:
2399:
2393:
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2358:
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2329:
2323:
2322:
2320:
2288:
2282:
2276:
2267:
2266:
2247:10.1039/b810189b
2218:
2209:
2208:
2206:
2182:
2171:
2170:
2150:
2139:
2138:
2110:
2099:
2098:
2070:
2059:
2058:
2018:
2007:
2006:
1970:
1964:
1963:
1927:
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1881:
1872:
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1823:
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1786:
1780:
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1628:
1627:
1606:
1600:
1599:
1579:
1573:
1572:
1544:
1538:
1537:
1528:(5–6): 490–519.
1517:
1511:
1510:
1492:
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1485:
1465:
1459:
1458:
1430:
1424:
1423:
1387:
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1373:
1370:10.1063/1.478385
1345:
1334:
1333:
1310:
1304:
1303:
1301:
1269:
1263:
1262:
1239:
1233:
1227:
1221:
1216:
1105:1995 PC Spartan
1012:with the 6-31G*
872:
860:
730:Electron density
689:Graphical models
593:Transition state
431:implicit solvent
403:implicit solvent
215:
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134:Operating system
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5484:CrystalExplorer
5442:
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4505:Cheminformatics
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2731:physics/0405158
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2167:10.1071/CH03263
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2019:
2010:
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1967:
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1555:(8): 982–1012.
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1278:Physical Review
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1224:
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1181:Molecule editor
1167:
1160:2021 Spartan'20
1157:2018 Spartan'18
1154:2016 Spartan'16
1151:2013 Spartan'14
1148:2010 Spartan'10
1145:2008 Spartan'08
1142:2006 Spartan'06
1139:2004 Spartan'04
1136:
1084:
997:
934:chemical shifts
923:chemical shifts
885:
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567:Tasks performed
538:: CIS, CIS(D),
490:Coupled cluster
470:Combination or
353:
207:
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63:Initial release
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5410:ACD/ChemSketch
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4779:ACD/ChemSketch
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4450:
4449:External links
4447:
4445:
4444:
4423:(3): 380–388.
4403:
4392:
4373:(2): 724–728.
4354:
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3805:
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3668:
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3587:
3549:
3511:
3484:(5): 839–856.
3467:
3432:
3396:
3369:
3342:
3315:
3296:(6): 503–506.
3280:
3235:
3194:
3159:
3123:
3090:
3075:
3040:
3005:
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2210:
2172:
2140:
2100:
2060:
2008:
1965:
1915:
1873:
1824:
1781:
1738:
1719:(3): 320–341.
1699:
1680:(2): 221–264.
1664:
1645:(2): 209–220.
1629:
1601:
1574:
1539:
1512:
1505:
1487:
1460:
1441:(3): 317–326.
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996:
993:
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973:UV/vis Spectra
969:
968:
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960:
959:(HSQC) spectra
951:
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626:
623:Energy profile
620:
616:
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583:
582:is calculated.
568:
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561:
549:
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531:
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504:Møller–Plesset
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385:Recife Model 1
377:Austin Model 1
352:
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317:calculations.
303:atomic charges
288:, or based on
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86:Stable release
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5491:(ICM-Browser)
5490:
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5407:
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5387:
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5382:
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5379:
5377:Free software
5375:
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5054:Free software
5052:
5048:
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5018:
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4951:Free software
4948:
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4919:
4916:
4915:
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4911:
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4896:
4893:
4891:
4890:AutoDock Vina
4888:
4886:
4883:
4882:
4880:
4878:
4877:Free software
4874:
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4709:
4706:
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4703:
4701:Free software
4699:
4695:
4691:
4689:
4688:visualization
4683:
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4666:
4664:
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4610:Free software
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4514:Free software
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4367:J. Chem. Phys
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3468:
3463:
3459:
3455:
3451:
3447:
3443:
3436:
3433:
3428:
3424:
3420:
3416:
3412:
3408:
3400:
3397:
3392:
3388:
3385:(1): 91–100.
3384:
3380:
3373:
3370:
3365:
3361:
3358:(S10): 1–19.
3357:
3353:
3346:
3343:
3338:
3334:
3330:
3326:
3319:
3316:
3311:
3307:
3303:
3299:
3295:
3291:
3284:
3281:
3276:
3272:
3268:
3264:
3260:
3256:
3249:
3242:
3240:
3236:
3231:
3227:
3223:
3219:
3215:
3211:
3203:
3201:
3199:
3195:
3190:
3186:
3182:
3178:
3174:
3170:
3163:
3160:
3155:
3151:
3147:
3143:
3139:
3135:
3127:
3124:
3119:
3115:
3111:
3107:
3103:
3099:
3079:
3076:
3071:
3067:
3063:
3059:
3055:
3051:
3044:
3041:
3036:
3032:
3028:
3024:
3020:
3016:
3009:
3006:
3001:
2997:
2993:
2989:
2985:
2981:
2974:
2971:
2966:
2962:
2958:
2954:
2950:
2946:
2942:
2938:
2931:
2924:
2922:
2918:
2915:
2910:
2907:
2902:
2898:
2894:
2890:
2886:
2882:
2878:
2874:
2866:
2863:
2858:
2854:
2850:
2846:
2842:
2838:
2834:
2830:
2823:
2820:
2815:
2811:
2807:
2803:
2799:
2795:
2787:
2785:
2781:
2778:
2777:Truhlar Group
2773:
2770:
2765:
2761:
2757:
2753:
2749:
2745:
2741:
2737:
2732:
2727:
2723:
2719:
2712:
2709:
2704:
2700:
2696:
2692:
2688:
2684:
2680:
2676:
2669:
2666:
2661:
2657:
2653:
2649:
2645:
2641:
2637:
2633:
2629:
2625:
2618:
2615:
2610:
2606:
2602:
2598:
2594:
2590:
2586:
2582:
2575:
2572:
2566:
2561:
2557:
2553:
2549:
2545:
2541:
2534:
2531:
2526:
2522:
2518:
2514:
2510:
2506:
2502:
2498:
2491:
2488:
2483:
2479:
2475:
2471:
2467:
2463:
2459:
2455:
2448:
2441:
2438:
2433:
2429:
2425:
2421:
2417:
2413:
2409:
2405:
2398:
2395:
2390:
2386:
2382:
2378:
2374:
2370:
2363:
2360:
2355:
2351:
2347:
2343:
2339:
2335:
2328:
2325:
2319:
2314:
2310:
2306:
2302:
2298:
2294:
2287:
2284:
2280:
2275:
2273:
2269:
2264:
2260:
2256:
2252:
2248:
2244:
2240:
2236:
2232:
2228:
2224:
2217:
2215:
2211:
2205:
2200:
2196:
2192:
2188:
2181:
2179:
2177:
2173:
2168:
2164:
2160:
2156:
2149:
2147:
2145:
2141:
2136:
2132:
2128:
2124:
2120:
2116:
2109:
2107:
2105:
2101:
2096:
2092:
2088:
2084:
2080:
2076:
2069:
2067:
2065:
2061:
2056:
2052:
2048:
2044:
2040:
2036:
2032:
2028:
2024:
2017:
2015:
2013:
2009:
2004:
2000:
1996:
1992:
1988:
1984:
1980:
1976:
1969:
1966:
1961:
1957:
1953:
1949:
1945:
1941:
1937:
1933:
1926:
1924:
1922:
1920:
1916:
1911:
1907:
1903:
1899:
1895:
1891:
1887:
1880:
1878:
1874:
1869:
1865:
1860:
1855:
1851:
1847:
1843:
1839:
1835:
1828:
1825:
1820:
1816:
1812:
1808:
1804:
1800:
1796:
1792:
1785:
1782:
1777:
1773:
1769:
1765:
1761:
1757:
1753:
1749:
1742:
1739:
1734:
1730:
1726:
1722:
1718:
1714:
1710:
1703:
1700:
1695:
1691:
1687:
1683:
1679:
1675:
1668:
1665:
1660:
1656:
1652:
1648:
1644:
1640:
1633:
1630:
1625:
1621:
1617:
1613:
1605:
1602:
1597:
1593:
1589:
1585:
1578:
1575:
1570:
1566:
1562:
1558:
1554:
1550:
1543:
1540:
1535:
1531:
1527:
1523:
1516:
1513:
1508:
1506:0-582-38210-6
1502:
1498:
1491:
1488:
1483:
1479:
1475:
1471:
1464:
1461:
1456:
1452:
1448:
1444:
1440:
1436:
1429:
1426:
1421:
1417:
1413:
1409:
1405:
1401:
1397:
1393:
1386:
1384:
1382:
1380:
1376:
1371:
1367:
1363:
1359:
1355:
1351:
1344:
1342:
1340:
1336:
1331:
1325:
1321:
1318:
1315:
1309:
1306:
1300:
1295:
1291:
1287:
1283:
1279:
1275:
1268:
1265:
1260:
1258:0-471-81241-2
1254:
1250:
1249:
1245:
1238:
1235:
1231:
1226:
1223:
1220:
1215:
1212:
1206:
1202:
1199:
1197:
1194:
1192:
1189:
1187:
1184:
1182:
1179:
1177:
1174:
1172:
1169:
1168:
1164:
1159:
1156:
1153:
1150:
1147:
1144:
1141:
1138:
1137:
1133:
1128:
1125:
1122:
1119:
1116:
1113:
1110:
1108:
1104:
1101:
1099:
1095:
1092:
1090:
1086:
1085:
1081:
1074:
1071:
1068:
1065:
1064:
1063:
1060:
1053:
1050:
1047:
1044:
1041:
1037:
1034:
1030:
1028:
1024:
1021:
1020:
1018:
1015:
1011:
1007:
1006:
1005:
1002:
1001:
1000:
994:
992:
990:
989:public domain
986:
982:
975:
974:
970:
964:
961:
958:
955:
954:
952:
947:
944:
943:
941:
939:
935:
931:
928:
924:
920:
919:
918:
917:(NMR) spectra
916:
912:
907:
904:
901:
898:
897:
896:
894:
890:
889:
888:
871:
859:
846:
839:
832:
828:
824:
821:
817:
813:
809:
808:
806:
803:
798:
791:
788:
786:
782:
779:
776:
773:
769:
765:
761:
758:
755:
751:
747:
743:
739:
735:
731:
728:
725:
722:
721:
719:
716:
715:
714:
704:
700:
695:
688:
686:
684:
680:
676:
671:
667:
663:
655:
650:
649:pharmacophore
646:
642:
638:
634:
633:Hydrogen bond
630:
627:
624:
621:
617:
614:
610:
607:
604:
600:
597:
594:
591:
588:
584:
581:
580:wave function
577:
574:
573:
572:
566:
559:
558:
556:
554:
550:
545:
541:
537:
536:
532:
530:
528:
524:
523:
521:
519:
518:Excited state
515:
510:
509:
507:
505:
501:
496:
495:
493:
491:
487:
480:
477:
476:
474:
473:
468:
465:
462:
459:
456:
455:
454:
453:
450:respectively.
447:
438:
435:
434:
432:
428:
427:(DFT) methods
426:
422:
418:
414:
410:
407:
406:
404:
400:
399:(SCF) methods
398:
394:
390:
389:
388:
386:
382:
378:
374:
370:
367:calculation,
366:
362:
358:
350:
348:
346:
343:
339:
335:
331:
327:
323:
318:
316:
312:
308:
304:
299:
295:
291:
287:
283:
279:
277:
273:
269:
264:
262:
258:
254:
250:
246:
244:
239:
235:
231:
227:
223:
214:
206:
202:
199:
196:
193:
191:
187:
184:
180:
177:
175:
171:
167:
163:
160:
157:
155:
151:
148:
144:
140:
137:
135:
131:
128:
124:
120:
116:
113:
109:
105:
89:
87:
83:
79:
65:
61:
58:
54:
52:
48:
41:
36:
32:
27:
19:
5438:MarvinSketch
5328:
4844:UCSF Chimera
4838:
4814:MarvinSketch
4530:Blue Obelisk
4420:
4416:
4406:
4395:
4370:
4366:
4324:
4320:
4314:
4289:
4285:
4279:
4260:
4254:
4235:
4229:
4210:
4204:
4187:
4183:
4141:
4137:
4102:
4098:
4092:
4075:
4071:
4064:
4039:
4035:
4029:
4004:
4000:
3994:
3975:
3969:
3950:
3944:
3919:
3915:
3909:
3890:
3865:
3818:
3814:
3808:
3781:
3777:
3767:
3726:
3722:
3684:
3680:
3646:
3642:
3604:
3600:
3565:
3561:
3527:
3523:
3481:
3477:
3470:
3445:
3441:
3435:
3410:
3406:
3399:
3382:
3378:
3372:
3355:
3351:
3345:
3328:
3324:
3318:
3293:
3289:
3283:
3258:
3254:
3213:
3209:
3172:
3168:
3162:
3137:
3133:
3126:
3101:
3097:
3078:
3053:
3049:
3043:
3018:
3014:
3008:
2983:
2979:
2973:
2940:
2936:
2909:
2876:
2872:
2865:
2832:
2828:
2822:
2797:
2793:
2772:
2721:
2717:
2711:
2678:
2674:
2668:
2627:
2623:
2617:
2584:
2580:
2574:
2547:
2543:
2533:
2500:
2496:
2490:
2457:
2453:
2440:
2407:
2403:
2397:
2372:
2368:
2362:
2337:
2333:
2327:
2300:
2296:
2286:
2230:
2226:
2194:
2190:
2158:
2154:
2118:
2114:
2078:
2074:
2030:
2026:
1978:
1974:
1968:
1935:
1931:
1893:
1889:
1841:
1837:
1827:
1794:
1790:
1784:
1751:
1747:
1741:
1716:
1712:
1702:
1677:
1673:
1667:
1642:
1638:
1632:
1615:
1611:
1604:
1587:
1583:
1577:
1552:
1548:
1542:
1525:
1521:
1515:
1496:
1490:
1473:
1469:
1463:
1438:
1434:
1428:
1395:
1391:
1353:
1349:
1320:
1317:
1308:
1281:
1277:
1267:
1247:
1244:
1237:
1229:
1225:
1214:
1061:
1023:Hartree–Fock
1003:
998:
978:
971:
963:HMBC spectra
938:DEPT spectra
913:
895:(IR) spectra
891:
886:
875:3D rendering
863:2D rendering
826:
819:
815:
804:
793:
771:
767:
763:
760:Spin density
749:
745:
741:
737:
733:
717:
712:
698:
659:
585:Equilibrium
570:
551:
533:
525:
516:
502:
488:
469:
463:
457:
436:
423:
413:unrestricted
393:Hartree–Fock
391:
365:force fields
354:
322:conformation
319:
296:, and about
280:
265:
255:models, and
242:
221:
220:
165:Available in
51:Developer(s)
5415:BIOVIA Draw
5403:Proprietary
5264:GAMESS (US)
5259:GAMESS (UK)
5202:Proprietary
4989:Proprietary
4910:Proprietary
4767:Proprietary
4636:Proprietary
4583:Chemicalize
4570:Proprietary
4401:NMRShiftDB.
929:(empirical)
641:hydrophobes
387:(RM1) PM6.
195:Proprietary
5523:Categories
5428:ChemWindow
5419:ChemDoodle
5384:JChemPaint
5193:YAMBO code
5147:OpenMolcas
4819:MarvinView
4794:ChemWindow
4555:Open Babel
2281:. nist.gov
1207:References
1027:basis sets
629:Similarity
409:Restricted
375:/MNDO(D),
342:UV-visible
111:Written in
5505:OpenChrom
5394:XDrawChem
5389:Molsketch
5339:TURBOMOLE
5319:Quantemol
4525:Bioclipse
2482:122287164
1246:Ab initio
1098:Macintosh
1014:basis set
995:Databases
780:(surface)
703:fullerene
666:Windows 7
645:aromatics
619:analysis.
603:structure
326:structure
243:ab initio
5468:EXC code
5423:ChemDraw
5334:TeraChem
5324:Scigress
5294:OpenAtom
5269:Gaussian
5162:PyQuante
5087:CONQUEST
5082:COLUMBUS
4885:AutoDock
4824:MODELLER
4804:Gaussian
4789:ChemDraw
4733:Ghemical
4713:Avogadro
4643:Autochem
4498:software
4439:12037359
4349:97461751
4166:17688330
3759:20103672
3751:17521172
3498:17219361
3462:97649855
2965:18315032
2901:17149824
2857:17129083
2814:26626525
2764:29764068
2756:15303903
2652:10062328
2525:10001404
2432:10001404
2263:32301575
2255:18989472
2095:97035345
1910:26636198
1868:17828561
1811:16691568
1776:11617476
1768:14997367
1733:94913344
1694:98850840
1659:36907984
1569:97743988
1455:16713704
1420:19222177
1316:(2002).
1165:See also
831:electron
827:LUMO map
783:Solvent
718:Surfaces
679:ChemDraw
211:.wavefun
154:Platform
5509:SASHIMI
5479:Mercury
5370:drawing
5329:Spartan
5254:Firefly
5249:CRYSTAL
5174:(PWscf)
5142:Octopus
5122:MADNESS
5107:DP code
5068:(CFOUR)
5017:Desmond
4997:Abalone
4964:GROMACS
4895:FlexAID
4839:Spartan
4809:Maestro
4774:Abalone
4753:QuteMol
4743:Molekel
4728:Gabedit
4668:Khimera
4658:COSILAB
4653:CHEMKIN
4622:Cantera
4375:Bibcode
4329:Bibcode
4294:Bibcode
4146:Bibcode
4107:Bibcode
4044:Bibcode
4009:Bibcode
3924:Bibcode
3823:Bibcode
3786:Bibcode
3731:Bibcode
3689:Bibcode
3651:Bibcode
3609:Bibcode
3570:Bibcode
3532:Bibcode
3506:8438511
3415:Bibcode
3298:Bibcode
3263:Bibcode
3218:Bibcode
3177:Bibcode
3142:Bibcode
3106:Bibcode
3058:Bibcode
3023:Bibcode
2988:Bibcode
2945:Bibcode
2881:Bibcode
2837:Bibcode
2736:Bibcode
2703:9901696
2683:Bibcode
2660:6425905
2632:Bibcode
2609:9938299
2589:Bibcode
2552:Bibcode
2505:Bibcode
2462:Bibcode
2412:Bibcode
2377:Bibcode
2342:Bibcode
2305:Bibcode
2235:Bibcode
2123:Bibcode
2055:9944570
2035:Bibcode
2003:9938299
1983:Bibcode
1960:9900728
1940:Bibcode
1859:2039871
1819:9017673
1400:Bibcode
1358:Bibcode
1286:Bibcode
1107:Windows
1051:G3(MP2)
902:(FT-IR)
675:Windows
540:QCIS(D)
529:(TDDFT)
520:methods
506:methods
492:methods
433:(SM8).
405:(SM8).
379:(AM1),
345:spectra
222:Spartan
204:Website
190:License
168:English
139:Windows
123:Fortran
96: (
71: (
24:Spartan
5500:Molden
5451:Others
5349:WIEN2k
5314:Q-Chem
5289:ONETEP
5284:MOLPRO
5279:MOLCAS
5274:Jaguar
5244:CRUNCH
5234:CASTEP
5229:CASINO
5224:CADPAC
5188:VB2000
5183:SIESTA
5152:PARSEC
5137:NWChem
5117:FreeON
5097:Dalton
5077:BigDFT
5072:AIMAll
5061:ABINIT
5022:GROMOS
5007:CHARMM
4979:PLUMED
4974:OpenMM
4969:LAMMPS
4923:LeDock
4834:SAMSON
4758:RasMol
4723:Biskit
4663:DelPhi
4578:Canvas
4545:JOELib
4437:
4347:
4267:
4242:
4217:
4164:
3982:
3957:
3897:
3757:
3749:
3504:
3496:
3460:
2963:
2899:
2855:
2812:
2762:
2754:
2701:
2658:
2650:
2607:
2523:
2480:
2430:
2261:
2253:
2093:
2053:
2001:
1958:
1908:
1866:
1856:
1817:
1809:
1774:
1766:
1731:
1692:
1657:
1567:
1503:
1453:
1418:
1326:
1255:
1031:B3LYP
576:Energy
415:, and
340:, and
261:Q-Chem
245:models
159:x86-64
141:, Mac
57:Q-Chem
5463:Eulim
5458:Aqion
5304:PLATO
5219:DMol3
5214:AMPAC
5167:PySCF
5127:MOPAC
5112:FLEUR
5102:DIRAC
5002:AMBER
4918:Glide
4900:rDock
4799:EzMol
4748:PyMOL
4560:RDKit
4550:OELib
4345:S2CID
3755:S2CID
3502:S2CID
3458:S2CID
3251:(PDF)
2933:(PDF)
2760:S2CID
2726:arXiv
2656:S2CID
2478:S2CID
2450:(PDF)
2259:S2CID
2091:S2CID
1815:S2CID
1772:S2CID
1729:S2CID
1690:S2CID
1655:S2CID
1565:S2CID
1451:S2CID
1038:EDF1
948:plots
811:size.
338:Raman
224:is a
147:Linux
5475:GSim
5472:GenX
5354:XMVB
5344:VASP
5299:ORCA
5239:CPMD
5132:MPQC
5092:CP2K
5066:ACES
5027:NAMD
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