return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Completed calculations for H- (Hydrogen atom anion)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.
Methods with predefined basis sets
semi-empirical AM1 o
PM3 o
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G3MP2 e
G4 e
CBS-Q e

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF o o o o o o o o o o   o o o o o o o o o
ROHF   o o o o o o o o     o o o o o o o o o
density functional LSDA o o o o o o o o o o   o o o o o o o o o
BLYP o o o o o o o o o o   o o o   o o   o o
B1B95 o o o o o o o o o o   o o o o o o o o o
B3LYP o o o o o o o o o o   o o o o o o o o o
B3LYPultrafine   o     o o o o       o o o   o o   o o
B3PW91 o o o o o o o o o o   o o o   o o   o o
mPW1PW91 o o o o o o o o o o   o o o   o o   o o
M06-2X o o o o o o o o o o   o o o   o o   o o
PBEPBE o o o o o o o o o o   o o o o o o o o o
PBEPBEultrafine   o     o o o o       o o o   o o   o o
PBE1PBE o o o o o o o o o o   o o o   o o   o o
HSEh1PBE o o o o o o o o o o   o o o   o o   o o
TPSSh o o o o o o o o o o   o o o o o o o o o
wB97X-D o o o o o o o o o o   o o o o o o o o o
B97D3 o o o o o o o o o o o o o o o o o o o o
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 o o o o o o o o o o   o o o o o o o o o
MP2=FULL o o o o o o o o o o   o o o o o o o o o
ROMP2   o o o o o o o o o   o o o   o     o o
MP3         o   o         o o o         o o
MP3=FULL   o o o o o o o o o   o o o   o o   o o
MP4   o     o       o     o o o   o o   o o
MP4=FULL   o     o       o       o o   o o   o o
B2PLYP o o o o o o o o o o   o o o   o o   o o
B2PLYP=FULL o o o o o o o o o o   o o o   o o   o o
B2PLYP=FULLultrafine o o o o o o o o o o   o o o   o o   o o
Configuration interaction CID   o o o o     o                     o o
CISD   o o o o     o                     o o
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   o o o o o o o o o   o o o   o o   o o
QCISD(T)         o     o       o o o   o o   o o
QCISD(T)=FULL         o   o           o o o o o o o o
Coupled Cluster CCD   o o o o o o o o o   o o o   o o   o o
CCSD         o         o   o o o o o o o o o
CCSD=FULL         o         o   o o o o o o o o o
CCSD(T)         o o o o o o   o o o o o o o o o
CCSD(T)=FULL         o             o o o o o o o o o
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF o o o o o o     o
density functional B3LYP o o o o o o     o
PBEPBE                 o
wB97X-D o o o o o o      
Moller Plesset perturbation MP2 o o o o o o     o

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* e e e e
MP2FC// MP2FC/6-31G*       e
Coupled Cluster CCSD(T)// HF/6-31G* e e e e
CCSD(T)// B3LYP/6-31G*   e    
CCSD(T)// MP2FC/6-31G*       e
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.