Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Abstract
A contracted Gaussian basis set (6-311G**) is developed by optimizing exponents and coefficients at the Mo/ller–Plesset (MP) second-order level for the ground states of first-row atoms. This has a triple split in the valence s and p shells together with a single set of uncontracted polarization functions on each atom. The basis is tested by computing structures and energies for some simple molecules at various levels of MP theory and comparing with experiment.
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The optimal model domain for aqueous DIC species is a supermolecular cluster (DIC species surrounded by 21 to 32 water molecules) treated with B3LYP/6-311++G(2d,2p).
“The optimal model domain was found to be a supermolecular cluster (DIC species surrounded by 21 to 32 water molecules) treated with the hybrid density functional theory (DFT) method B3LYP (Becke, 1993) in combination with the 6-311++G(2d,2p) Pople-type basis set (Krishnan et al., 1980; Blaudeau et al., 1997).”
From Theoretical constraints on the effects of added cations on clumped, oxygen, and carbon isotope signatures of dissolved inorganic carbon species and minerals (2020) · cites this paper as Krishnan et al., 1980
Cites
Hehre, W. J., DITCHFIELD, R., & Pople, J. A. (1972) · The Journal of Chemical Physics · doi:10.1063/1.1677527 · Cited by 15,901 · see citing works
Self-citationThe influence of polarization functions on molecular orbital hydrogenation energies
Hariharan, P. C., & Pople, J. A. (1973) · Theoretical Chemistry Accounts · doi:10.1007/bf00533485 · Cited by 15,848 · see citing works
Self-citationNote on an Approximation Treatment for Many-Electron Systems
MØLLER, C. K., & PLESSET, M. S. (1934) · Physical Review · doi:10.1103/physrev.46.618 · Cited by 14,602 · see citing works
Ditchfield, R., Hehre, W. J., & Pople, J. A. (1971) · The Journal of Chemical Physics · doi:10.1063/1.1674902 · Cited by 10,612 · see citing works
Self-citationHehre, W. J., Stewart, R. F., & Pople, J. A. (1969) · The Journal of Chemical Physics · doi:10.1063/1.1672392 · Cited by 4,227 · see citing works
Self-citationTheoretical models incorporating electron correlation
Pople, J. A., Binkley, J. S., & Seeger, R. (2009) · International Journal of Quantum Chemistry · doi:10.1002/qua.560100802 · Cited by 1,611 · see citing works
Self-citationApproximate fourth‐order perturbation theory of the electron correlation energy
Krishnan, R., & Pople, J. A. (1978) · International Journal of Quantum Chemistry · doi:10.1002/qua.560140109 · Cited by 1,360 · see citing works
Self-citationMøller–Plesset theory for atomic ground state energies
Binkley, J. S., & Pople, J. A. (1975) · International Journal of Quantum Chemistry · doi:10.1002/qua.560090204 · Cited by 952 · see citing works
Self-citationReflections on the scientific career of Jeremy Musher
(1976) · International Journal of Quantum Chemistry · doi:10.1002/qua.560100102 · Cited by 271 · see citing works
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Lu, T., & Chen, F. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.22885 · Cited by 45,749 · see citing works
Dunning, T. H. (1989) · The Journal of Chemical Physics · doi:10.1063/1.456153 · Cited by 31,693 · see citing works
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Adamo, C., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478522 · Cited by 19,137 · see citing works
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
Frisch, M., Pople, J., & Binkley, J. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447079 · Cited by 7,062 · see citing works
Self-citationA simple measure of electron localization in atomic and molecular systems
Becke, A. D., & Edgecombe, K. E. (1990) · The Journal of Chemical Physics · doi:10.1063/1.458517 · Cited by 7,171 · see citing works
Lu, T., & Chen, Q. (2022) · Journal of Computational Chemistry · doi:10.1002/jcc.26812 · Cited by 3,991 · see citing works
“Unless otherwise specified, for isolated systems, the popular B97XD exchange-correlation functional[51] in combination with a medium-sized 6-311G* basis set[55] was used for geometry optimization and generation of the wavefunction for IGMH analysis, Gaussian 16 A.”
MethodAdamo, C., & Barone, V. (1998) · The Journal of Chemical Physics · doi:10.1063/1.475428 · Cited by 3,433 · see citing works
Gaussian-3 (G3) theory for molecules containing first and second-row atoms
Curtiss, L. A., Raghavachari, K., Redfern, P. C., Rassolov, V. A., & Pople, J. A. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477422 · Cited by 2,868 · see citing works
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Chenoweth, K., van Duin, A. C. T., & Goddard, W. A. (2008) · The Journal of Physical Chemistry A · doi:10.1021/jp709896w · Cited by 2,709 · see citing works
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Furche, F., & Ahlrichs, R. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1508368 · Cited by 2,249 · see citing works
Carpenter, J. E., & Weinhold, F. (1988) · Journal of Molecular Structure THEOCHEM · doi:10.1016/0166-1280(88)80248-3 · Cited by 2,095 · see citing works
Lu, T., & Chen, Q. (2021) · Chemistry - Methods · doi:10.1002/cmtd.202100007 · Cited by 2,048 · see citing works
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Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., & Hirao, K. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1688752 · Cited by 1,897 · see citing works
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Adamo, C., & Barone, V. (1998) · Journal of Computational Chemistry · doi:10.1002/(sici)1096-987x(199803)19:4 · Cited by 93 · see citing works
”Developing paradigms of chemical bonding: adaptive natural density partitioning
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Epifanovsky, E., Gilbert, A. T. B., Feng, X., Lee, J., Mao, Y., Mardirossian, N., Pokhilko, P., White, A. F., Coons, M. P., Dempwolff, A. L., et al. (2021) · The Journal of Chemical Physics · doi:10.1063/5.0055522 · Cited by 1,338 · see citing works
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Weigend, F., Furche, F., & Ahlrichs, R. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1627293 · Cited by 1,205 · see citing works
Zhao, Y., & Truhlar, D. G. (2008) · Journal of Chemical Theory and Computation · doi:10.1021/ct800246v · Cited by 1,205 · see citing works
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Bahers, T. L., Adamo, C., & Ciofini, I. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct200308m · Cited by 1,184 · see citing works
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Balasubramani, S. G., Chen, G. P., Coriani, S., Diedenhofen, M., Frank, M. S., Franzke, Y. J., Furche, F., Grotjahn, R., Harding, M. E., Hättig, C., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0004635 · Cited by 1,188 · see citing works
Zgarbová, M., Otyepka, M., Šponer, J., Mládek, A., Banáš, P., Cheatham, T. E., & Jurečka, P. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct200162x · Cited by 1,173 · see citing works
Compact contracted basis sets for third‐row atoms: Ga–Kr
Binning, R. C., & Curtiss, L. A. (1990) · Journal of Computational Chemistry · doi:10.1002/jcc.540111013 · Cited by 1,168 · see citing works
Parmbsc1: a refined force field for DNA simulations
Ivani, I., Dans, P. D., Noy, A., Pérez, A., Faustino, I., Walther, J., Andrio, P., Goñi, R., Balaceanu, A., Portella, G., et al. (2015) · Nature Methods · doi:10.1038/nmeth.3658 · Cited by 1,141 · see citing works
Characterization of a Dihydrogen Bond on the Basis of the Electron Density
Popelier, P. L. A. (1998) · The Journal of Physical Chemistry A · doi:10.1021/jp9805048 · Cited by 1,133 · see citing works
Minimally augmented Karlsruhe basis sets
Zheng, J., Xu, X., & Truhlar, D. G. (2011) · Theoretical Chemistry Accounts · doi:10.1007/s00214-010-0846-z · Cited by 1,067 · see citing works
Sherwood, P., de Vries, A. H., Guest, M. F., Schreckenbach, G., Catlow, C. R. A., French, S., Sokol, A. A., Bromley, S. T., Thiel, W., Turner, A. J., et al. (2003) · Journal of Molecular Structure THEOCHEM · doi:10.1016/s0166-1280(03)00285-9 · Cited by 1,058 · see citing works
Fradera, X., Austen, M. A., & Bader, R. F. W. (1998) · The Journal of Physical Chemistry A · doi:10.1021/jp983362q · Cited by 1,053 · see citing works
Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca
Blaudeau, J., McGrath, M. P., Curtiss, L. A., & Radom, L. (1997) · The Journal of Chemical Physics · doi:10.1063/1.474865 · Cited by 1,049 · see citing works
Marenich, A. V., Jerome, S. V., Cramer, C. J., & Truhlar, D. G. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct200866d · Cited by 1,040 · see citing works
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Fundamental Properties of the CH···O Interaction: Is It a True Hydrogen Bond?
Gu, Y., Kar, T., & Scheiner, S. (1999) · Journal of the American Chemical Society · doi:10.1021/ja991795g · Cited by 1,008 · see citing works
Hratchian, H. P., & Schlegel, H. B. (2004) · Journal of Chemical Theory and Computation · doi:10.1021/ct0499783 · Cited by 987 · see citing works
Mardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986 · see citing works
Calculation of magnetic response properties using a continuous set of gauge transformations
Keith, T. A., & Bader, R. F. W. (1993) · Chemical Physics Letters · doi:10.1016/0009-2614(93)89127-4 · Cited by 963 · see citing works
Computational tools for the electron localization function topological analysis
Noury, S., Krokidis, X., Fuster, F., et al. (1999) · Computers & Chemistry · doi:10.1016/s0097-8485(99)00039-x · Cited by 955 · see citing works
Observation of an all-boron fullerene
Zhai, H., Zhao, Y., Li, W., Chen, Q., Bai, H., Hu, H., Piazza, Z. A., Tian, W., Lü, H.-G., Wu, Y., et al. (2014) · Nature Chemistry · doi:10.1038/nchem.1999 · Cited by 928 · see citing works
Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations
Zhang, G., & Musgrave, C. B. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp061633o · Cited by 910 · see citing works
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
Halgren, T. A. (1996) · Journal of Computational Chemistry · doi:10.1002/(sici)1096-987x(199604)17:5/6 · Cited by 5,321 · see citing works
Planar hexagonal B36 as a potential basis for extended single-atom layer boron sheets
Piazza, Z. A., Hu, H., Li, W., Zhao, Y., Li, J., & Wang, L. (2014) · Nature Communications · doi:10.1038/ncomms4113 · Cited by 865 · see citing works
Applying Stable Isotope Fractionation Theory to New Systems
Schauble, E. A. (2004) · Reviews in Mineralogy and Geochemistry · doi:10.2138/gsrmg.55.1.65 · Cited by 827 · see citing works
Avoiding the integral storage bottleneck in LCAO calculations of electron correlation
Sæbø, S., & Almløf, J. (1989) · Chemical Physics Letters · doi:10.1016/0009-2614(89)87442-1 · Cited by 773 · see citing works
Machine learning unifies the modeling of materials and molecules
Bartók, A. P., De, S., Poelking, C., Bernstein, N., Kermode, J. R., Csányi, G., & Ceriotti, M. (2017) · Science Advances · doi:10.1126/sciadv.1701816 · Cited by 764 · see citing works
Local treatment of electron correlation in coupled cluster theory
Hampel, C., & Werner, H. (1996) · The Journal of Chemical Physics · doi:10.1063/1.471289 · Cited by 770 · see citing works
Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model
Adamo, C., Scuseria, G. E., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.479571 · Cited by 760 · see citing works
Lynch, B. J., Zhao, Y., & Truhlar, D. G. (2003) · The Journal of Physical Chemistry A · doi:10.1021/jp021590l · Cited by 755 · see citing works
Toward reliable adiabatic connection models free from adjustable parameters
Adamo, C., & Barone, V. (1997) · Chemical Physics Letters · doi:10.1016/s0009-2614(97)00651-9 · Cited by 753 · see citing works
Caleman, C., van Maaren, P. J., Hong, M., Hub, J. S., da Costa, L. T., & van der Spoel, D. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct200731v · Cited by 744 · see citing works
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Weng, Z., Wu, Y., Wang, M., Jiang, J., Yang, K., Huo, S., Wang, X. F., Ma, Q., Brudvig, G. W., Batista, V. S., et al. (2018) · Nature Communications · doi:10.1038/s41467-018-02819-7 · Cited by 742 · see citing works
Szalay, P. G., Müller, T., Gidofalvi, G., Lischka, H., & Shepard, R. L. (2011) · Chemical Reviews · doi:10.1021/cr200137a · Cited by 713 · see citing works
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Leopoldini, M., Marino, T., Russo, N., & Toscano, M. (2004) · The Journal of Physical Chemistry A · doi:10.1021/jp037247d · Cited by 707 · see citing works
Tsuzuki, S., & Lüthi, H. P. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1344891 · Cited by 701 · see citing works
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Jensen, F. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1413524 · Cited by 682 · see citing works
Frisch, M. J., Bene, J. E. D., Binkley, J. S., et al. (1986) · The Journal of Chemical Physics · doi:10.1063/1.450390 · Cited by 673 · see citing works
Self-citationMacchi, P. (2003) · Coordination Chemistry Reviews · doi:10.1016/s0010-8545(02)00252-7 · Cited by 671 · see citing works
Jurečka, P., Černý, J., Hobza, P., & Salahub, D. R. (2006) · Journal of Computational Chemistry · doi:10.1002/jcc.20570 · Cited by 646 · see citing works
Cyrański, M. K. (2005) · Chemical Reviews · doi:10.1021/cr0300845 · Cited by 635 · see citing works
Schwenke, D. W., & Truhlar, D. G. (1985) · The Journal of Chemical Physics · doi:10.1063/1.448335 · Cited by 625 · see citing works
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Boldyrev, A. I., & Wang, L. (2005) · Chemical Reviews · doi:10.1021/cr030091t · Cited by 610 · see citing works
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Guidon, M., Hutter, J., & VandeVondele, J. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct1002225 · Cited by 606 · see citing works
Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
Ufimtsev, I. S., & Martı́nez, T. J. (2008) · Journal of Chemical Theory and Computation · doi:10.1021/ct700268q · Cited by 606 · see citing works
Byrd, E. F. C., & Rice, B. M. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp0536192 · Cited by 604 · see citing works
Ellis, J. K., Lucero, M. J., & Scuseria, G. E. (2011) · Applied Physics Letters · doi:10.1063/1.3672219 · Cited by 601 · see citing works
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Carboni, M., Abney, C. W., Liu, S., & Lin, W. (2013) · Chemical Science · doi:10.1039/c3sc50230a · Cited by 597 · see citing works
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Kruse, H., Goerigk, L., & Grimme, S. (2012) · The Journal of Organic Chemistry · doi:10.1021/jo302156p · Cited by 592 · see citing works
Manzetti, S., & Lu, T. (2013) · Journal of Physical Organic Chemistry · doi:10.1002/poc.3111 · Cited by 576 · see citing works
Chan, G. K.-L., & Head-Gordon, M. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1449459 · Cited by 554 · see citing works
Extension of Gaussian-1 (G1) theory to bromine-containing molecules
McGrath, M. P., & Radom, L. (1991) · The Journal of Chemical Physics · doi:10.1063/1.460367 · Cited by 567 · see citing works
Oxidative Aliphatic C-H Fluorination with Fluoride Ion Catalyzed by a Manganese Porphyrin
Liu, W., Huang, X., Cheng, M., Nielsen, R. J., Goddard, W. A., & Groves, J. T. (2012) · Science · doi:10.1126/science.1222327 · Cited by 566 · see citing works
Lu, T., & Chen, Q. (2023) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.3c04374 · Cited by 565 · see citing works
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Michan, A. L., Parimalam, B. S., Leskes, M., Kerber, R. N., Yoon, T., Grey, C. P., & Lucht, B. L. (2016) · Chemistry of Materials · doi:10.1021/acs.chemmater.6b02282 · Cited by 541 · see citing works
Zgarbová, M., Šponer, J., Otyepka, M., Cheatham, T. E., Galindo‐Murillo, R., & Jurečka, P. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b00716 · Cited by 544 · see citing works
Can short-range hybrids describe long-range-dependent properties?
Henderson, T. M., Izmaylov, A. F., Scalmani, G., & Scuseria, G. E. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3185673 · Cited by 555 · see citing works
The Magnitude of the CH/π Interaction between Benzene and Some Model Hydrocarbons
Tsuzuki, S., Honda, K., Uchimaru, T., et al. (2000) · Journal of the American Chemical Society · doi:10.1021/ja993972j · Cited by 537 · see citing works
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Li, Y., Sun, Y., Li, J., Su, Q., Yuan, W., Dai, Y., Han, C., Wang, Q., Feng, W., & Li, F. (2015) · Journal of the American Chemical Society · doi:10.1021/jacs.5b04097 · Cited by 517 · see citing works
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Kállay, M., Nagy, P. R., Mester, D., Rolik, Z., Samu, G., Csontos, J., Csóka, J., Szabó, P. B., Gyevi‐Nagy, L., Hégely, B., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5142048 · Cited by 509 · see citing works
Chenoweth, K., Cheung, S., van Duin, A. C. T., Goddard, W. A., & Kober, E. M. (2005) · Journal of the American Chemical Society · doi:10.1021/ja050980t · Cited by 498 · see citing works
Reed, A. E., Weinhold, F., Curtiss, L. A., et al. (1986) · The Journal of Chemical Physics · doi:10.1063/1.449928 · Cited by 497 · see citing works
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
Krylov, A. I. (2001) · Chemical Physics Letters · doi:10.1016/s0009-2614(01)00287-1 · Cited by 496 · see citing works
Calculation of magnetic response properties using atoms in molecules
Keith, T. A., & Bader, R. F. W. (1992) · Chemical Physics Letters · doi:10.1016/0009-2614(92)85733-q · Cited by 493 · see citing works
Multiconfiguration Pair-Density Functional Theory
Manni, G. L., Carlson, R. K., Luo, S., Ma, D., Olsen, J., Truhlar, D. G., & Gagliardi, L. (2014) · Journal of Chemical Theory and Computation · doi:10.1021/ct500483t · Cited by 484 · see citing works
Electron transport via polaron hopping in bulk Ti O 2 : A density functional theory characterization
Deskins, N. A., & Dupuis, M. (2007) · Physical Review B · doi:10.1103/physrevb.75.195212 · Cited by 482 · see citing works
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Jacquemin, D., Planchat, A., Adamo, C., & Mennucci, B. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct300326f · Cited by 482 · see citing works
A bonding model for gold(I) carbene complexes
Benítez, D., Shapiro, N. D., Tkatchouk, E., et al. (2009) · Nature Chemistry · doi:10.1038/nchem.331 · Cited by 481 · see citing works
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Peters, B. K., Rodriguez, K. X., Reisberg, S. H., Beil, S. B., Hickey, D. P., Kawamata, Y., Collins, M. R., Starr, J. T., Chen, L., Udyavara, S., et al. (2019) · Science · doi:10.1126/science.aav5606 · Cited by 483 · see citing works
Exceptional oxidation activity with size-controlled supported gold clusters of low atomicity.
Corma, A., Concepción, P., Boronat, M., Sabater, M., Navas, J., Yacaman, M., Larios, E., Posadas, A., López-Quintela, M., Buceta, D., et al. (2013) · Nature Chemistry · doi:10.1038/nchem.1721 · Cited by 391 · see citing works
Fourth-order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method
Sæbø, S., & Pulay, P. (1987) · The Journal of Chemical Physics · doi:10.1063/1.452293 · Cited by 462 · see citing works
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Bartlett, R. J., & Stanton, J. F. (1994) · Reviews in computational chemistry · doi:10.1002/9780470125823.ch2 · Cited by 454 · see citing works
Lazzeretti, P. (2000) · Progress in Nuclear Magnetic Resonance Spectroscopy · doi:10.1016/s0079-6565(99)00021-7 · Cited by 449 · see citing works
Kelly, C. P., Cramer, C. J., & Truhlar, D. G. (2006) · The Journal of Physical Chemistry A · doi:10.1021/jp055336f · Cited by 445 · see citing works
ortho‐Fluoroazobenzenes: Visible Light Switches with Very Long‐Lived Z Isomers
Knie, C., Utecht, M., Zhao, F., et al. (2014) · Chemistry - A European Journal · doi:10.1002/chem.201404649 · Cited by 438 · see citing works
Theoretical studies of atmospheric reaction mechanisms in the troposphere
Vereecken, L., & Francisco, J. S. (2012) · Chemical Society Reviews · doi:10.1039/c2cs35070j · Cited by 433 · see citing works
Sundaraganesan, N., Ilakiamani, S., Saleem, H., Wojciechowski, P. M., & Michalska, D. (2004) · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · doi:10.1016/j.saa.2004.11.016 · Cited by 427 · see citing works
- Authors
- Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A.
- Affiliations
- Department of Chemistry, Carnegie-Mellon University, Pittsburgh, Pennsylvania 15213
- Carnegie Mellon University (US)
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1980-01-01
- Volume
- 72
- Issue
- 1
- Pages
- 650-654
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1971275758
- Semantic Scholar
- 5f2f9cd5f3d0a2693a86b74cacb70e4a1c71ebc1
- Cited by
- 17,772
- References
- 9
- Citations by year
- 2026: 961 · 2025: 1092 · 2024: 992 · 2023: 929 · 2022: 895 · 2021: 892 · 2020: 824 · 2019: 749 · 2018: 749 · 2017: 723 · 2016: 732 · 2015: 700 · 2014: 664 · 2013: 615 · 2012: 613
- FWCI
- 12.74
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- The Journal of Chemical Physics (publishedVersion)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Atomic and Molecular Physics
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
- Keywords
- contracted Gaussian basis sets, basis set optimization, Møller-Plesset perturbation theory, MP2, first-row atoms, polarization functions, correlated wave functions
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
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