THERMOCHEMICAL DATA FROM ABINITIO CALCULATIONS .1. ESTIMATION OF SCF ENERGIES FOR AUGMENTED BASIS-SETS AND HARTREE-FOCK LIMIT ENERGIES

被引：25

作者：

CREMER, D

机构：

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1982年 / 3卷 / 02期

关键词：

D O I：

10.1002/jcc.540030206

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

收藏

页码：154 / 164

页数：11

相关论文

共 38 条

[1] AHLRICHS R, 1975, J CHEM PHYS, V62, P1235, DOI 10.1063/1.430638
[2] ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .3. A HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR N2(X1SIGMAG+) AND N2+(X2SIGMAG+A 2PIU B2SIGMAU+) MOLECULAR IONS
CADE, PE
SALES, KD
WAHL, AC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (05) : 1973 - &
[3] NUMERICAL HARTREE-FOCK CALCULATIONS FOR N-2, FH, AND CO - COMPARISON WITH OPTIMIZED LCAO RESULTS
CHRISTIANSEN, PA
MCCULLOUGH, EA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (05) : 1877 - 1882
[4] THEORETICAL DETERMINATION OF MOLECULAR-STRUCTURE AND CONFORMATION .8. ENERGETICS OF THE OZONOLYSIS REACTION - PRIMARY OZONIDE VS CARBONYL OXIDE CONTROL OF STEREOCHEMISTRY
CREMER, D
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (13) : 3627 - 3633
[5] THERMOCHEMICAL DATA FROM ABINITIO CALCULATIONS .2. TOTAL CORRELATION ENERGIES, SCHRODINGER ENERGIES, AND THEORETICAL HEATS OF FORMATION
CREMER, D
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (02) : 165 - 177
[6] THEORETICAL DETERMINATION OF MOLECULAR-STRUCTURE AND CONFORMATION .3. PSEUDO-ROTATION SURFACE OF 1,2,3-TRIOXOLANE AND 1,2,4-TRIOXOLANE
CREMER, D
[J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (04) : 1898 - 1910
[7] THEORETICAL DETERMINATION OF MOLECULAR-STRUCTURE AND CONFORMATION .1. ROLE OF BASIS SET AND CORRELATION EFFECTS IN CALCULATIONS ON HYDROGEN-PEROXIDE
CREMER, D
[J]. JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (10) : 4440 - 4445
[8] THEORETICAL DETERMINATION OF MOLECULAR-STRUCTURE AND CONFORMATION .9. OZONOLYSIS OF FLUOROALKENES
CREMER, D
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (13) : 3633 - 3638
[9] THEORETICAL DETERMINATION OF MOLECULAR-STRUCTURE AND CONFORMATION .7. STEREOSELECTIVITY OF THE OZONOLYSIS REACTION
CREMER, D
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (13) : 3619 - 3626
[10] CREMER D, UNPUB

← 1 2 3 4 →