Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements

1982 ◽  
Vol 104 (10) ◽  
pp. 2797-2803 ◽  
Author(s):  
Mark S. Gordon ◽  
J. Stephen Binkley ◽  
John A. Pople ◽  
William J. Pietro ◽  
Warren J. Hehre
Keyword(s):  
Molecular Orbital ◽  
Basis Sets ◽  
Valence Basis Sets ◽  
Self Consistent ◽  
Split Valence

ChemInform Abstract: SELF-CONSISTENT MOLECULAR ORBITAL METHODS. 24. SUPPLEMENTED SMALL SPLIT-VALENCE BASIS SETS FOR SECOND-ROW ELEMENTS

1982 ◽  
Vol 13 (51) ◽  
Author(s):  
W. J. PIETRO ◽  
M. M. FRANCL ◽  
W. J. HEHRE ◽  
D. J. DEFREES ◽  
J. A. POPLE ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Basis Sets ◽  
Valence Basis Sets ◽  
Self Consistent ◽  
Split Valence

ChemInform Abstract: SELF-CONSISTENT MOLECULAR ORBITAL METHODS. 21. SMALL SPLIT-VALENCE BASIS SETS S FOR FIRST-ROW ELEMENTS

1980 ◽  
Vol 11 (18) ◽  
Author(s):  
J. S. BINKLEY ◽  
J. A. POPLE ◽  
W. J. HEHRE
Keyword(s):  
Molecular Orbital ◽  
Basis Sets ◽  
Valence Basis Sets ◽  
Self Consistent ◽  
Split Valence

ChemInform Abstract: SELF-CONSISTENT MOLECULAR-ORBITAL METHODS. 22. SMALL SPLIT-VALENCE BASIS SETS S FOR SECOND-ROW ELEMENTS

1982 ◽  
Vol 13 (34) ◽  
Author(s):  
M. S. GORDON ◽  
J. S. BINKLEY ◽  
J. A. POPLE ◽  
W. J. PIETRO ◽  
W. J. HEHRE
Keyword(s):  
Molecular Orbital ◽  
Basis Sets ◽  
Valence Basis Sets ◽  
Self Consistent ◽  
Split Valence

Self-consistent molecular orbital methods. 24. Supplemented small split-valence basis sets for second-row elements

1982 ◽  
Vol 104 (19) ◽  
pp. 5039-5048 ◽  
Author(s):  
W. J. Pietro ◽  
M. M. Francl ◽  
W. J. Hehre ◽  
D. J. DeFrees ◽  
J. A. Pople ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Basis Sets ◽  
Valence Basis Sets ◽  
Self Consistent ◽  
Split Valence

Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

1980 ◽  
Vol 102 (3) ◽  
pp. 939-947 ◽  
Author(s):  
J. Stephen Binkley ◽  
John A. Pople ◽  
Warren J. Hehre
Keyword(s):  
Molecular Orbital ◽  
Basis Sets ◽  
Valence Basis Sets ◽  
Self Consistent ◽  
Split Valence

Self‐consistent molecular orbital methods. XIX. Split‐valence Gaussian‐type basis sets for beryllium

1977 ◽  
Vol 66 (2) ◽  
pp. 879-880 ◽  
Author(s):  
J. Stephen Binkley ◽  
John A. Pople
Keyword(s):  
Molecular Orbital ◽  
Basis Sets ◽  
Gaussian Type ◽  
Self Consistent ◽  
Split Valence

Self‐consistent molecular orbital methods. XVII. Geometries and binding energies of second‐row molecules. A comparison of three basis sets

1976 ◽  
Vol 64 (12) ◽  
pp. 5142-5151 ◽  
Author(s):  
John B. Collins ◽  
Paul von R. Schleyer ◽  
J. Stephen Binkley ◽  
John A. Pople
Keyword(s):  
Molecular Orbital ◽  
Binding Energies ◽  
Basis Sets ◽  
Self Consistent

Self‐Consistent Molecular Orbital Methods. X. Molecular Orbital Studies of Excited States with Minimal and Extended Basis Sets

1971 ◽  
Vol 55 (5) ◽  
pp. 2236-2241 ◽  
Author(s):  
Janet E. Del Bene ◽  
R. Ditchfield ◽  
J. A. Pople
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Basis Sets ◽  
Self Consistent ◽  
Extended Basis

Structures of simple anions from ab initio molecular orbital calculations

1976 ◽  
Vol 29 (8) ◽  
pp. 1635 ◽  
Author(s):  
L Radom
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Basis Set ◽  
Basis Sets ◽  
Molecular Orbital Calculations ◽  
Limited Information ◽  
Orbital Theory ◽  
Comparable Quality ◽  
Split Valence ◽  
Theoretical Results

Ab initio molecular orbital theory with the minimal STO-3G and split-valence 4-31G basis sets is used to obtain geometries of 18 anions:OH-, NH2-, HF2-, BH4-, BF4-, C22-, CN-, NCN2-, N3-, NO2-, NO3-, 0CCO2-, CO32-, HCOO-, CH3COO-, C2O42-, C4O42- and C(CN)3-. The theoretical results are compared with experimental results from the literature. The STO-3G basis set performs somewhat worse for anions than for neutral molecules. On the other hand, the 4-31G basis set gives good results and predicts bond lengths to within 0.02� for all the molecules considered. Limited information on bond angle predictions suggests that these are of comparable quality to those for neutral molecules. The tricyanomethanide ion is predicted to be planar.

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