Thom H. Dunning, Ph.D. - Publications

Affiliations: 
Chemistry University of Illinois, Urbana-Champaign, Urbana-Champaign, IL 
Area:
quantum chemistry, supercomputing
Website:
http://www.chemistry.illinois.edu/faculty/Thom_Dunning.html

119 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Dunning TH, Xu LT. Nature of the Bonding in the Bifluoride Anion, FHF. The Journal of Physical Chemistry Letters. 7293-7298. PMID 34319112 DOI: 10.1021/acs.jpclett.1c02123  0.301
2021 Kowalski K, Bair R, Bauman NP, Boschen JS, Bylaska EJ, Daily J, de Jong WA, Dunning T, Govind N, Harrison RJ, Keçeli M, Keipert K, Krishnamoorthy S, Kumar S, Mutlu E, et al. From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape. Chemical Reviews. PMID 33788546 DOI: 10.1021/acs.chemrev.0c00998  0.717
2020 Xu LT, Dunning TH. The nature of the chemical bond and the role of non-dynamical and dynamical correlation in Be. The Journal of Chemical Physics. 152: 214111. PMID 32505159 DOI: 10.1063/5.0010068  0.319
2019 Xu LT, Thompson JVK, Dunning TH. Spin-Coupled Generalized Valence Bond Description of Group 14 Species: The Carbon, Silicon and Germanium Hydrides, XH ( n = 1-4). The Journal of Physical Chemistry. A. PMID 30855956 DOI: 10.1021/acs.jpca.9b00376  0.301
2016 Takeshita TY, Dunning TH. Fundamental Aspects of Recoupled Pair Bonds. III. The Frustrated Recoupled Pair Bond in Oxygen Monofluoride. The Journal of Physical Chemistry. A. 120: 9607-9611. PMID 27933910 DOI: 10.1021/acs.jpca.6b09688  0.345
2016 Takeshita TY, Dunning TH. Generalized Valence Bond Description of Chalcogen-Nitrogen Compounds. III. Why the NO-OH and NS-OH Bonds Are So Different. The Journal of Physical Chemistry. A. PMID 27501366 DOI: 10.1021/acs.jpca.6b06283  0.317
2016 Lindquist BA, Takeshita TY, Dunning TH. Insights Into the Electronic Structure of Ozone and Sulfur Dioxide From Generalized Valence Bond Theory: Addition of Hydrogen Atoms. The Journal of Physical Chemistry. A. PMID 27070292 DOI: 10.1021/Acs.Jpca.6B02014  0.694
2016 Dunning TH, Xu LT, Takeshita TY, Lindquist BA. Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory. The Journal of Physical Chemistry. A. PMID 26909685 DOI: 10.1021/Acs.Jpca.5B12335  0.708
2015 Dunning TH, Takeshita TY, Lindquist BA. Reply to Comment on "Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O3 and SO2". The Journal of Physical Chemistry. A. PMID 26654404 DOI: 10.1021/Acs.Jpca.5B09775  0.703
2015 Takeshita TY, Lindquist BA, Dunning TH. Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O3 and SO2. The Journal of Physical Chemistry. A. PMID 26068052 DOI: 10.1021/Acs.Jpca.5B00998  0.701
2015 Takeshita TY, Dunning TH. Generalized valence bond description of chalcogen-nitrogen compounds. I. NS, F(NS), and H(NS). The Journal of Physical Chemistry. A. 119: 1446-55. PMID 25628034 DOI: 10.1021/Jp508391R  0.431
2014 Lindquist BA, Engdahl AL, Woon DE, Dunning TH. Insights into the electronic structure of disulfur tetrafluoride isomers from generalized valence bond theory. The Journal of Physical Chemistry. A. 118: 10117-26. PMID 25271848 DOI: 10.1021/Jp5085444  0.723
2014 Lindquist BA, Woon DE, Dunning TH. Effects of ligand electronegativity on recoupled pair bonds with application to sulfurane precursors. The Journal of Physical Chemistry. A. 118: 5709-19. PMID 24963845 DOI: 10.1021/Jp503982E  0.705
2014 Lindquist BA, Woon DE, Dunning TH. Electronic structure of H2S, SF2, and HSF and implications for hydrogen-substituted hypervalent sulfur fluorides. The Journal of Physical Chemistry. A. 118: 1267-75. PMID 24471583 DOI: 10.1021/Jp412624H  0.723
2014 Lindquist BA, Dunning TH. The nature of the SO bond of chlorinated sulfur-oxygen compounds Theoretical Chemistry Accounts. 133: 1-13. DOI: 10.1007/S00214-013-1443-8  0.717
2014 Leiding J, Woon DE, Dunning TH. Bonding in PF2Cl, PF3Cl, and PF4Cl: Insight into isomerism and apicophilicity from ab initio calculations and the recoupled pair bonding model Theoretical Chemistry Accounts. 133: 1-9. DOI: 10.1007/s00214-013-1428-7  0.302
2013 Lindquist BA, Takeshita TY, Woon DE, Dunning TH. Bonding in Sulfur-Oxygen Compounds-HSO/SOH and SOO/OSO: An Example of Recoupled Pair π Bonding. Journal of Chemical Theory and Computation. 9: 4444-52. PMID 26589162 DOI: 10.1021/Ct4006536  0.716
2013 Lindquist BA, Dunning TH. Bonding in FSSF3: Breakdown in bond length-strength correlations and implications for SF2 dimerization Journal of Physical Chemistry Letters. 4: 3139-3143. DOI: 10.1021/Jz401578H  0.713
2013 Lindquist BA, Takeshita TY, Woon DE, Dunning TH. Bonding in sulfur-oxygen compounds - HSO/SOH and SOO/OSO: An example of recoupled pair π bonding Journal of Chemical Theory and Computation. 9: 4444-4452. DOI: 10.1021/ct4006536  0.688
2011 Prascher BP, Woon DE, Peterson KA, Dunning TH, Wilson AK. Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg Theoretical Chemistry Accounts. 128: 69-82. DOI: 10.1007/S00214-010-0764-0  0.779
2010 Flener-Lovitt C, Woon DE, Dunning TH, Girolami GS. A DFT and ab initio benchmarking study of metal-alkane interactions and the activation of carbon-hydrogen bonds. The Journal of Physical Chemistry. A. 114: 1843-51. PMID 20043689 DOI: 10.1021/Jp9058033  0.327
2009 Chen L, Woon DE, Dunning TH. Bonding in ClF(n) (n = 1-7) molecules: further insight into the electronic structure of hypervalent molecules and recoupled pair bonds. The Journal of Physical Chemistry. A. 113: 12645-54. PMID 19673497 DOI: 10.1021/jp905064v  0.316
2009 Woon DE, Dunning TH. Theory of hypervalency: recoupled pair bonding in SF(n) (n = 1-6). The Journal of Physical Chemistry. A. 113: 7915-26. PMID 19499905 DOI: 10.1021/jp901949b  0.332
2009 Shepard R, Bair RA, Eades RA, Wagner AF, Davis MJ, Harding LB, Dunning TH. Quantum chemical calculations using the floating point systems, Inc. Model 164 attached processor International Journal of Quantum Chemistry. 24: 613-622. DOI: 10.1002/Qua.560240865  0.682
2008 Catlett C, Allcock WE, Andrews P, Aydt R, Bair R, Balac N, Banister B, Barker T, Bartelt M, Beckman P, Berman F, Bertoline G, Blatecky A, Boisseau J, Bottum J, ... ... Dunning T, et al. TeraGrid: Analysis of organization, system architecture, and middleware enabling new types of applications Advances in Parallel Computing. 16: 225-249.  0.664
2007 Arrington CA, Dunning TH, Woon DE. Electron affinity of NO. The Journal of Physical Chemistry. A. 111: 11185-8. PMID 17944447 DOI: 10.1021/jp075093m  0.355
2006 Kalemos A, Dunning TH, Mavridis A. Ab initio study of the electronic structure of manganese carbide. The Journal of Chemical Physics. 124: 154308. PMID 16674227 DOI: 10.1063/1.2181972  0.348
2005 Kalemos A, Dunning TH, Mavridis A. First principles investigation of chromium carbide, CrC. The Journal of Chemical Physics. 123: 014302. PMID 16035830 DOI: 10.1063/1.1926247  0.309
2004 Kalemos A, Dunning TH, Mavridis A. On symmetry breaking in BNB: real or artifactual? The Journal of Chemical Physics. 120: 1813-9. PMID 15268311 DOI: 10.1063/1.1635797  0.428
2004 Kalemos A, Dunning TH, Mavridis A. SiH2, a critical study Molecular Physics. 102: 2597-2606. DOI: 10.1080/00268970412331293802  0.446
2004 Wilson AK, Dunning TH. The HSO-SOH Isomers Revisited: The Effect of Tight d Functions Journal of Physical Chemistry A. 108: 3129-3133. DOI: 10.1021/Jp037160S  0.599
2003 Wilson AK, Dunning TH. SO2 revisited: Impact of tight d augmented correlation consistent basis sets on structure and energetics Journal of Chemical Physics. 119: 11712-11714. DOI: 10.1063/1.1624591  0.593
2003 Kalemos A, Dunning TH, Harrison JF, Mavridis A. Electronic structure of linear TiCH Journal of Chemical Physics. 119: 3745-3750. DOI: 10.1063/1.1584425  0.483
2002 Peterson KA, Dunning TH. Accurate correlation consistent basis sets for molecular core-valence correlation effects: The second row atoms Al-Ar, and the first row atoms B-Ne revisited Journal of Chemical Physics. 117: 10548-10560. DOI: 10.1063/1.1520138  0.579
2001 Dunning TH, Peterson KA, Wilson AK. Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited The Journal of Chemical Physics. 114: 9244-9253. DOI: 10.1063/1.1367373  0.669
2001 Borisov YA, Arcia EE, Mielke SL, Garrett BC, Dunning TH. A systematic study of the reactions of OH- with chlorinated methanes. 1. Benchmark studies of the gas-phase reactions Journal of Physical Chemistry A. 105: 7724-7736. DOI: 10.1021/Jp011447C  0.418
2000 Dunning TH, Peterson KA. Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules Journal of Chemical Physics. 113: 7799-7808. DOI: 10.1063/1.1316041  0.566
2000 Van Mourik T, Dunning TH, Peterson KA. Ab initio characterization of the HCOx (x = -1, 0, +1) species: Structures, vibrational frequencies, CH bond dissociation energies, and HCO ionization potential and electron affinity Journal of Physical Chemistry A. 104: 2287-2293. DOI: 10.1021/Jp9925583  0.603
2000 Van Mourik T, Dunning TH. Gaussian Basis Sets for Use in Correlated Molecular Calculations. VIII. Standard and Augmented Sextuple Zeta Correlation Consistent Basis Sets for Aluminum Through Argon International Journal of Quantum Chemistry. 76: 205-221. DOI: 10.1002/(Sici)1097-461X(2000)76:2<205::Aid-Qua10>3.0.Co;2-C  0.436
1999 Van Mourik T, Dunning TH. A new ab initio potential energy curve for the helium dimer Journal of Chemical Physics. 111: 9248-9258. DOI: 10.1063/1.479839  0.389
1998 Woon DE, Peterson KA, Dunning TH. Benchmark calculations with correlated molecular wave functions. IX. the weakly bound complexes Ar-H2 and Ar-HCl Journal of Chemical Physics. 109: 2233-2241. DOI: 10.1063/1.476510  0.583
1998 Dunning TH, Peterson KA. Use of Møller-Plesset perturbation theory in molecular calculations: Spectroscopic constants of first row diatomic molecules Journal of Chemical Physics. 108: 4761-4771. DOI: 10.1063/1.476308  0.568
1998 Peterson KA, Xantheas SS, Dixon DA, Dunning TH. Predicting the proton affinities of H2O and NH3 Journal of Physical Chemistry A. 102: 2449-2454. DOI: 10.1021/Jp971510R  0.527
1998 Van Mourik T, Wilson AK, Peterson KA, Woon DE, Dunning TH. The Effect of Basis Set Superposition Error (BSSE) on the Convergence of Molecular Properties Calculated with the Correlation Consistent Basis Sets Advances in Quantum Chemistry. 31: 105-135. DOI: 10.1016/S0065-3276(08)60185-9  0.639
1997 Van Mourik T, Dunning TH. Ab initio characterization of the structure and energetics of the ArHF complex Journal of Chemical Physics. 107: 2451-2462. DOI: 10.1063/1.475148  0.307
1997 Xantheas SS, Dunning TH, Mavridis A. The dissociation energies of NF(X 3Σ−) and NCl(X 3Σ−) Journal of Chemical Physics. 106: 3280-3286. DOI: 10.1063/1.474120  0.401
1997 Peterson KA, Dunning TH. Benchmark calculations with correlated molecular wave functions. VIII. Bond energies and equilibrium geometries of the CHn and C2Hn (n=1-4) series Journal of Chemical Physics. 106: 4119-4140. DOI: 10.1063/1.474078  0.608
1997 Wilson AK, Dunning TH. Benchmark calculations with correlated molecular wave functions. X. Comparison with "exact" MP2 calculations on Ne, HF, H2O, and N2 Journal of Chemical Physics. 106: 8718-8726. DOI: 10.1063/1.473932  0.625
1997 Peterson KA, Dunning TH. Benchmark calculations with correlated molecular wave functions. 11. Energetics of the elementary reactions F + H2, O + H2, and H′ + HCl Journal of Physical Chemistry A. 101: 6280-6292. DOI: 10.1021/Jp970676P  0.587
1997 Peterson KA, Dunning TH. The CO molecule: The role of basis set and correlation treatment in the calculation of molecular properties Journal of Molecular Structure: Theochem. 400: 93-117. DOI: 10.1016/S0166-1280(97)90271-2  0.591
1997 Peterson KA, Wilson AK, Woon DE, Dunning TH. Benchmark calculations with correlated molecular wave functions XII. Core correlation effects on the homonuclear diatomic molecules B2-F2 Theoretical Chemistry Accounts. 97: 251-259. DOI: 10.1007/S002140050259  0.682
1996 Wilson AK, Van Mourik T, Dunning TH. Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon Journal of Molecular Structure: Theochem. 388: 339-349. DOI: 10.1016/S0166-1280(96)80048-0  0.645
1995 Woon DE, Dunning TH. Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon The Journal of Chemical Physics. 103: 4572-4585. DOI: 10.1063/1.470645  0.399
1995 Peterson KA, Dunning TH. Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer The Journal of Chemical Physics. 102: 2032-2041. DOI: 10.1063/1.468725  0.598
1995 Peterson KA, Dunning TH. Intrinsic errors in several ab initio methods. The dissociation energy of N2 Journal of Physical Chemistry. 99: 3898-3901. DOI: 10.1021/J100012A005  0.567
1995 Xanlheas SS, Dunning TH. Effect of Solvation on Chemical Reactions, I. Addition of a Single Water Molecule to the H + H2O → OH + H2 Reaction Journal of the Chinese Chemical Society. 42: 241-248. DOI: 10.1002/Jccs.199500034  0.334
1994 Wagner AF, Dunning TH, Kok RA. Theoretical studies of He(1S)+CH(X 2Π). I. Ab initio potential energy surfaces The Journal of Chemical Physics. 100: 1326-1337. DOI: 10.1063/1.466610  0.624
1993 Xantheas SS, Dunning TH. Ab initio studies of cyclic water clusters (H2O)n, n=1-6. I. Optimal structures and vibrational spectra The Journal of Chemical Physics. 99: 8774-8792. DOI: 10.1063/1.465599  0.323
1993 Peterson KA, Kendall RA, Dunning TH. Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics The Journal of Chemical Physics. 99: 9790-9805. DOI: 10.1063/1.465461  0.599
1993 Peterson KA, Kendall RA, Dunning TH. Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides Journal of Chemical Physics. 99: 1930-1944. DOI: 10.1063/1.465307  0.598
1993 Xantheas SS, Dunning TH. The structure of the water trimer from ab initio calculations The Journal of Chemical Physics. 98: 8037-8040. DOI: 10.1063/1.464558  0.388
1993 Xantheas SS, Dunning TH. Theoretical studies of sulfurous species of importance in atmospheric chemistry. 1. Characterization of the mercaptooxy (HSO) and hydroxythio (SOH) isomers The Journal of Physical Chemistry. 97: 6616-6627. DOI: 10.1021/J100127A010  0.33
1993 Xantheas SS, Dunning TH. Theoretical estimate of the enthalpy of formation of sulfhydryl radical (HSO) and HSO-SOH isomerization energy The Journal of Physical Chemistry. 97: 18-19. DOI: 10.1021/J100103A005  0.37
1992 Kendall RA, Dunning TH, Harrison RJ. Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions The Journal of Chemical Physics. 96: 6796-6806. DOI: 10.1063/1.462569  0.429
1992 Xantheas SS, Dunning TH. Structures of anion-water clusters: H-(H2O)n, n = 1-3 Journal of Physical Chemistry. 96: 7505-7506. DOI: 10.1021/J100198A007  0.338
1988 Dunning TH, Harding LB, Wagner AF, Schatz GC, Bowman JM. Theoretical studies of the energetics and dynamics of chemical reactions. Science (New York, N.Y.). 240: 453-9. PMID 17784067 DOI: 10.1126/Science.240.4851.453  0.718
1986 Dunning TH, Harding LB, Bair RA, Eades RA, Shepard RL. Theoretical studies of the energetics and mechanisms of chemical reactions: Abstraction reactions Journal of Physical Chemistry. 90: 344-356. DOI: 10.1021/J100275A001  0.764
1985 Bair RA, Dunning TH. Theoretical studies of the reactions of HCN with atomic hydrogen The Journal of Chemical Physics. 82: 2280-2294. DOI: 10.1063/1.448323  0.758
1984 Bowman JM, Wagner AF, Walch SP, Dunning TH. Reaction dynamics for O(3P)+H2 and D2. IV. Reduced dimensionality quantum and quasiclassical rate constants with an adiabatic incorporation of the bending motion The Journal of Chemical Physics. 81: 1739-1752. DOI: 10.1063/1.447819  0.603
1984 Schatz GC, Wagner AF, Dunning TH. A theoretical study of deuterium isotope effects in the reactions H2 + CH3 and H + CH4 The Journal of Physical Chemistry. 88: 221-232. DOI: 10.1021/J150646A013  0.594
1983 Dixon DA, Dunning TH, Eades RA, Gassman PG. Generalized valence bond description of simple ylides Journal of the American Chemical Society. 105: 7011-7017. DOI: 10.1021/Ja00362A001  0.368
1983 Harding LB, Wagner AF, Bair RA, Dunning TH. THEORETICAL STUDIES OF CHEMICAL REACTIONS OF IMPORTANCE IN FLAMES Brookhaven National Laboratory (Report) Bnl. 74-76.  0.683
1981 Botch BH, Dunning TH. Theoretical characterization of negative ions. Calculation of the electron affinities of carbon, oxygen, and fluorine The Journal of Chemical Physics. 76: 6046-6056. DOI: 10.1063/1.442959  0.394
1981 Botch BH, Dunning TH, Harrison JF. Valence correlation in the s2dn,sdn+1, and dn+2 states of the first-row transition metal atoms The Journal of Chemical Physics. 75: 3466-3476. DOI: 10.1063/1.442456  0.404
1981 Eades RA, Dunning TH, Dixon DA. Location and energetics of transition states for the reactions H+ClF, H+FCl, H+F2, H+Cl2 The Journal of Chemical Physics. 75: 2008-2010. DOI: 10.1063/1.442229  0.329
1981 Dunning TH, Walch SP, Goodgame MM. Theoretical characterization of the potential energy curve for hydrogen atom addition to molecular oxygen The Journal of Chemical Physics. 74: 3482-3488. DOI: 10.1063/1.441501  0.452
1981 Dixon DA, Dunning TH, Eades RA, Kleier DA. Electronic states of 2-methylenecyclopentane-1,3-diyl and trimethylenemethane Journal of the American Chemical Society. 103: 2878-2880. DOI: 10.1021/Ja00400A072  0.313
1980 Dunning TH. Theoretical characterization of the potential energy surface of the ground state of the HCO system The Journal of Chemical Physics. 73: 2304-2309. DOI: 10.1063/1.440380  0.453
1980 Walch SP, Dunning TH. A theoretical study of the potential energy surface for OH+H2 The Journal of Chemical Physics. 72: 1303-1311. DOI: 10.1063/1.439193  0.432
1980 Walch SP, Dunning TH, Raffenetti RC, Bobrowicz FW. A theoretical study of the potential energy surface for O( 3P)+H2 The Journal of Chemical Physics. 72: 406-415. DOI: 10.1063/1.438864  0.411
1979 Walch SP, Dunning TH. Calculated barrier to hydrogen atom abstraction from CH4 by O(3P) The Journal of Chemical Physics. 72: 3221-3227. DOI: 10.1063/1.439558  0.396
1979 Dunning TH, Botch BH, Harrison JF. On the orbital description of the 4s3dn+1 states of the transition metal atoms The Journal of Chemical Physics. 72: 3419-3420. DOI: 10.1063/1.439529  0.33
1978 Truhlar DG, Van-Catledge FA, Dunning TH. Erratum: Ab initio and semiempirical calculations of the static potential for electron scattering of the nitrogen molecule The Journal of Chemical Physics. 69: 2941. DOI: 10.1063/1.437147  0.357
1978 Dunning TH, Valley M, Taylor HS. Theoretical studies of the low-lying electronic states of GaKr, including extrapolation to InKr and TlKr The Journal of Chemical Physics. 69: 2672. DOI: 10.1063/1.436915  0.374
1978 Hay PJ, Dunning TH. The covalent and ionic states of the xenon halides The Journal of Chemical Physics. 69: 2209-2220. DOI: 10.1063/1.436780  0.331
1978 Dunning TH, Hay PJ. The covalent and ionic states of the rare gas monofluorides The Journal of Chemical Physics. 69: 134. DOI: 10.1063/1.436397  0.564
1977 Hay PJ, Dunning TH. Geometries and energies of the excited states of O3 from ab initio potential energy surfaces The Journal of Chemical Physics. 67: 2290-2303. DOI: 10.1063/1.435064  0.42
1977 Dunning TH, Hay PJ. Low-lying electronic states of the rare gas oxides The Journal of Chemical Physics. 66: 3767-3777. DOI: 10.1063/1.434369  0.398
1977 Kahn LR, Dunning TH, Winter NW, Goddard WA. The theoretical determination of the B 1Πu potential energy curve for Li2 Journal of Chemical Physics. 66: 1135-1140. DOI: 10.1063/1.434049  0.549
1977 Dunning TH. Gaussian basis sets for the atoms gallium through krypton The Journal of Chemical Physics. 66: 1382-1383. DOI: 10.1063/1.434039  0.365
1977 Jeffrey Hay P, Dunning TH. The electronic states of KrF The Journal of Chemical Physics. 66: 1306-1316. DOI: 10.1063/1.434025  0.358
1976 Dunning TH, Hay PJ. Electronic states of KrF Applied Physics Letters. 28: 649-651. DOI: 10.1063/1.88610  0.492
1976 Dunning TH. The barriers for abstraction and exchange in H+HCl The Journal of Chemical Physics. 66: 2752-2753. DOI: 10.1063/1.434227  0.383
1976 Taylor HS, Bobrowicz FW, Hay PJ, Dunning TH. Bound and resonant molecular states formed from and dissociating to atoms and ions which do not exist The Journal of Chemical Physics. 65: 1182-1185. DOI: 10.1063/1.433193  0.364
1976 Dunning TH. The low-lying states of hydrogen fluoride: Potential energy curves for the Χ 1Σ+, 3Σ+, 3Π, and 1Π states The Journal of Chemical Physics. 65: 3854-3862. DOI: 10.1063/1.432901  0.466
1976 Wadt WR, Goddard III WA, Dunning TH. The electronic structure of pyrazine. Configuration interaction calculations using an extended basis The Journal of Chemical Physics. 65: 438-445. DOI: 10.1063/1.432786  0.396
1976 Hay PJ, Dunning TH. Polarization Cl wavefunctions: The valence states of the NH radical The Journal of Chemical Physics. 64: 5077-5087. DOI: 10.1063/1.432180  0.445
1976 Dunning TH, Cartwright DC, Hunt WJ, Jeffrey Hay P, Bobrowicz FW. Generalized valence bond calculations on the ground state (X 1Σg +) of nitrogen The Journal of Chemical Physics. 64: 4755-4766. DOI: 10.1063/1.432062  0.473
1975 Dunning TH, Winter NW. Theoretical determination of the barriers to internal rotation in hydrogen peroxide The Journal of Chemical Physics. 63: 1847-1855. DOI: 10.1063/1.431561  0.381
1975 Hosteny RP, Dunning TH, Gilman RR, Pipano A, Shavitt I. Ab initio study of the π‐electron states of trans‐butadiene Journal of Chemical Physics. 62: 4764-4779. DOI: 10.1063/1.430426  0.668
1975 Hay PJ, Dunning TH, Goddard WA. Configuration interaction studies of O3 and O+3. Ground and excited states The Journal of Chemical Physics. 62: 3912-3924. DOI: 10.1063/1.430306  0.68
1975 Hosteny RP, Dunning TH, Gilman RR, Pipano A, Shavitt I. Ab initio study of the π-electron states of trans-butadiene The Journal of Chemical Physics. 62: 4764-4779.  0.621
1973 Goddard WA, Dunning TH, Hunt WJ, Hay PJ. Generalized valence bond description of bonding in low-lying states of molecules Accounts of Chemical Research. 6: 368-376. DOI: 10.1021/Ar50071A002  0.69
1973 Hay PJ, Dunning TH, Goddard WA. Theoretical evidence for bound electronic excited states of ozone Chemical Physics Letters. 23: 457-462. DOI: 10.1016/0009-2614(73)89001-3  0.683
1973 Goddard WA, Dunning TH, Hunt WJ, Hay PJ. Generalized valence bond description of bonding in low-lying states of molecules Accounts of Chemical Research. 6: 368-376.  0.3
1973 Dunning TH, Hosteny RP, Shavitt I. Low-lying π-electron states of trans-butadiene [17] Journal of the American Chemical Society. 95: 5067-5068.  0.596
1972 Dunning TH, Pitzer RM, Aung SOE. Near hartree-fock calculations on the ground state of the water molecule: Energies, ionization potentials, geometry, force constants, and one-electron properties The Journal of Chemical Physics. 57: 5044-5051. DOI: 10.1063/1.1678187  0.453
1972 Truhlar DG, Van‐Catledge FA, Dunning TH. Ab Initioand Semiempirical Calculations of the Static Potential for Electron Scattering off the Nitrogen Molecule The Journal of Chemical Physics. 57: 4788-4799. DOI: 10.1063/1.1678151  0.427
1972 Bender CF, Dunning TH, Schaefer HF, Goddard WA, Hunt WJ. Multiconfiguration wavefuntions for the lowest (ππ*) excited states of ethylene Chemical Physics Letters. 15: 171-178. DOI: 10.1016/0009-2614(72)80143-X  0.571
1971 Dunning TH. Gaussian basis functions for use in molecular calculations. IV. The representation of polarization functions for the first row atoms and hydrogen The Journal of Chemical Physics. 55: 3954-3957. DOI: 10.1063/1.1676685  0.348
1971 Dunning TH, Winter NW. Formaldehyde molecule in a gaussian basis: Electronic density The Journal of Chemical Physics. 55: 3449-3458. DOI: 10.1063/1.1676586  0.343
1971 Dunning TH. Gaussian basis functions for use in molecular calculations. III. Contraction of (10s6p) atomic basis sets for the first-row atoms The Journal of Chemical Physics. 55: 716-723. DOI: 10.1063/1.1674408  0.383
1970 Hunt WJ, Goddard WA, Dunning TH. The incorporation of quadratic convergence into open-shell self-consistent field equations Chemical Physics Letters. 6: 147-151. DOI: 10.1016/0009-2614(70)80202-0  0.482
1970 Hosteny RP, Gilman RR, Dunning TH, Pipano A, Shavitt I. Comparison of slater and contracted gaussian basis sets in SCF and CI calculations on H2O Chemical Physics Letters. 7: 325-328. DOI: 10.1016/0009-2614(70)80173-7  0.644
1969 Hunt WJ, Dunning TH, Goddard WA. The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions☆ Chemical Physics Letters. 3: 606-610. DOI: 10.1016/0009-2614(69)85122-5  0.551
1969 Goddard WA, Dunning TH, Hunt WJ. The proper treatment of off-diagonal lagrange multipliers and coupling operators in self-consistent field equations☆ Chemical Physics Letters. 4: 231-234. DOI: 10.1016/0009-2614(69)80170-3  0.463
1969 Dunning TH, Hunt WJ, Goddard WA. The theoretical description of the (ππ*) excited states of ethylene Chemical Physics Letters. 4: 147-150. DOI: 10.1016/0009-2614(69)80081-3  0.562
1968 Winter NW, Dunning TH, Letcher JH. Formaldehyde molecule in a gaussian basis. A self-consistent field calculation The Journal of Chemical Physics. 49: 1871-1877. DOI: 10.1063/1.1670319  0.392
1967 Dunning TH, Mckoy V. Nonempirical calculations on excited states: The ethylene molecule The Journal of Chemical Physics. 47: 1735-1747. DOI: 10.1063/1.1712158  0.42
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