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Results: 1-25/31
Authors:
PETERSON KA
XANTHEAS SS
DIXON DA
DUNNING TH
Citation: Ka. Peterson et al., PREDICTING THE PROTON AFFINITIES OF H2O AND NH3, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(14), 1998, pp. 2449-2454
Authors:
WOON DE
PETERSON KA
DUNNING TH
Citation: De. Woon et al., BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE-FUNCTIONS - IX - THE WEAKLY-BOUND COMPLEXES AR-H-2 AND AR-HCL, The Journal of chemical physics, 109(6), 1998, pp. 2233-2241
Authors:
DUNNING TH
PETERSON KA
Citation: Th. Dunning et Ka. Peterson, USE OF MOLLER-PLESSET PERTURBATION-THEORY IN MOLECULAR CALCULATIONS -SPECTROSCOPIC CONSTANTS OF FIRST ROW DIATOMIC-MOLECULES, The Journal of chemical physics, 108(12), 1998, pp. 4761-4771
Authors:
PETERSON KA
WILSON AK
WOON DE
DUNNING TH
Citation: Ka. Peterson et al., BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE-FUNCTIONS .12. CORE CORRELATION-EFFECTS ON THE HOMONUCLEAR DIATOMIC-MOLECULES B-2-F-2, Theoretical chemistry accounts, 97(1-4), 1997, pp. 251-259
Authors:
PETERSON KA
DUNNING TH
Citation: Ka. Peterson et Th. Dunning, BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE-FUNCTIONS .11. ENERGETICS OF THE ELEMENTARY REACTIONS F-2, O+H-2, AND H'+HCL(H), The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(35), 1997, pp. 6280-6292
Authors:
PETERSON KA
DUNNING TH
Citation: Ka. Peterson et Th. Dunning, THE CO MOLECULE - THE ROLE OF BASIS-SET AND CORRELATION TREATMENT IN THE CALCULATION OF MOLECULAR-PROPERTIES, Journal of molecular structure. Theochem, 400, 1997, pp. 93-117
Authors:
VANMOURIK T
DUNNING TH
Citation: T. Vanmourik et Th. Dunning, AB-INITIO CHARACTERIZATION OF THE STRUCTURE AND ENERGETICS OF THE ARHF COMPLEX, The Journal of chemical physics, 107(7), 1997, pp. 2451-2462
Authors:
XANTHEAS SS
DUNNING TH
MAVRIDIS A
Citation: Ss. Xantheas et al., THE DISSOCIATION-ENERGIES OF NF(X(3)SIGMA(-)) AND NCL(X(3)SIGMA(-)), The Journal of chemical physics, 106(8), 1997, pp. 3280-3286
Authors:
WILSON AK
DUNNING TH
Citation: Ak. Wilson et Th. Dunning, BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE-FUNCTIONS .10. COMPARISON WITH EXACT MP2 CALCULATIONS ON NE, HF, H2O, AND N-2, The Journal of chemical physics, 106(21), 1997, pp. 8718-8726
Authors:
PETERSON KA
DUNNING TH
Citation: Ka. Peterson et Th. Dunning, BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE-FUNCTIONS .8. BOND-ENERGIES AND EQUILIBRIUM GEOMETRIES OF THE CHN AND C2HN (N=1-4) SERIES, The Journal of chemical physics, 106(10), 1997, pp. 4119-4140
Authors:
WILSON AK
VANMOURIK T
DUNNING TH
Citation: Ak. Wilson et al., GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .6. SEXTUPLE-ZETA CORRELATION CONSISTENT BASIS-SETS FOR BORON THROUGH NEON, Journal of molecular structure. Theochem, 388, 1996, pp. 339-349
Authors:
WOON DE
DUNNING TH
PETERSON KA
Citation: De. Woon et al., AB-INITIO INVESTIGATION OF THE N-2-HF COMPLEX - ACCURATE STRUCTURE AND ENERGETICS, The Journal of chemical physics, 104(15), 1996, pp. 5883-5891
Authors:
PETERSON KA
DUNNING TH
Citation: Ka. Peterson et Th. Dunning, INTRINSIC ERRORS IN SEVERAL AB-INITIO METHODS - THE DISSOCIATION-ENERGY OF N-2, Journal of physical chemistry, 99(12), 1995, pp. 3898-3901
Authors:
WOON DE
DUNNING TH
Citation: De. Woon et Th. Dunning, GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .5. CORE-VALENCE BASIS-SETS FOR BORON THROUGH NEON, The Journal of chemical physics, 103(11), 1995, pp. 4572-4585
Authors:
PETERSON KA
DUNNING TH
Citation: Ka. Peterson et Th. Dunning, BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE-FUNCTIONS .7. BINDING-ENERGY AND STRUCTURE OF THE HF DIMER, The Journal of chemical physics, 102(5), 1995, pp. 2032-2041
Authors:
XANTHEAS SS
DUNNING TH
Citation: Ss. Xantheas et Th. Dunning, EFFECT OF SOLVATION ON CHEMICAL-REACTIONS .1. ADDITION OF A SINGLE WATER MOLECULE TO THE H--]OH-+H-2 REACTION(H2O), Journal of the Chinese Chemical Society, 42(2), 1995, pp. 241-248
Authors:
DUNNING TH
STULTS BR
Citation: Th. Dunning et Br. Stults, MOLECULAR SCIENCE SOLVING GLOBAL PROBLEMS, Chemtech, 25(9), 1995, pp. 10-15
Authors:
WOON DE
DUNNING TH
Citation: De. Woon et Th. Dunning, THE PRONOUNCED EFFECT OF MICROSOLVATION ON DIATOMIC ALKALI-HALIDES - AB-INITIO MODELING OF MX(H2O)(N) (M=LI, NA, X=F, CL, N=1-3), Journal of the American Chemical Society, 117(3), 1995, pp. 1090-1097
Authors:
COLSON SD
DUNNING TH
Citation: Sd. Colson et Th. Dunning, THE STRUCTURE OF NATURES SOLVENT - WATER, Science, 265(5168), 1994, pp. 43-44
Authors:
XANTHEAS SS
DUNNING TH
Citation: Ss. Xantheas et Th. Dunning, STRUCTURES AND ENERGETICS OF F-(H2O)(N), N=1-3, CLUSTERS FROM AB-INITIO CALCULATIONS, Journal of physical chemistry, 98(51), 1994, pp. 13489-13497
Authors:
WOON DE
DUNNING TH
Citation: De. Woon et Th. Dunning, BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE-FUNCTIONS .6. 2ND-ROW-A(2) AND FIRST-ROW 2ND-ROW-AB DIATOMIC-MOLECULES, The Journal of chemical physics, 101(10), 1994, pp. 8877-8893
Authors:
WOON DE
DUNNING TH
Citation: De. Woon et Th. Dunning, GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .4. CALCULATION OF STATIC ELECTRICAL RESPONSE PROPERTIES, The Journal of chemical physics, 100(4), 1994, pp. 2975-2988
Authors:
WAGNER AF
DUNNING TH
KOK RA
Citation: Af. Wagner et al., THEORETICAL-STUDIES OF HE(S-1)-PI-2) .1. AB-INITIO POTENTIAL-ENERGY SURFACES(CH(CHI), The Journal of chemical physics, 100(2), 1994, pp. 1326-1337
Authors:
PETERSON KA
WOON DE
DUNNING TH
Citation: Ka. Peterson et al., BENCHMARK CALCULATIONS WITH CORRELATED MOLECULAR WAVE-FUNCTIONS .4. THE CLASSICAL BARRIER HEIGHT OF THE H-2-]H-2+H REACTION(H), The Journal of chemical physics, 100(10), 1994, pp. 7410-7415
Authors:
XANTHEAS SS
DUNNING TH
Citation: Ss. Xantheas et Th. Dunning, THEORETICAL-STUDIES OF SULFUROUS SPECIES OF IMPORTANCE IN ATMOSPHERICCHEMISTRY .1. CHARACTERIZATION OF THE HSO AND SOH ISOMERS, Journal of physical chemistry, 97(25), 1993, pp. 6616-6627