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Completed calculations for H2CO- (formaldehyde 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 c1ov c2o
PM3 c1ov c2o
composite G1 c1e c2e
G2MP2 c1e c2e
G2 c1e c2e
G3 c1e c2e
G3B3 c1e c2e
G3MP2 c1e
G4 c1e c2e
CBS-Q c1e c2e

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 c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov
ROHF   c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o   c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov
density functional LSDA c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c1ov c1ov      
BLYP c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c1ov c2ov c1ov c2ov   c2ov c2ov
B1B95 c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c1ov c2ov c1ov c2ov   c1ov c1ov
B3LYP c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov
B3LYPultrafine   c1ov c2o     c1ov c2o c1ov c2o c1ov c2ov c1ov c2o   c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c1ov c2ov c1o c2ov   c1ov c2ov c1ov c2ov
B3PW91 c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov
mPW1PW91 c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov
M06-2X c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c1ov c2ov c1ov c2ov   c1ov c2ov
PBEPBE c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c1ov c2o c1ov c2o   c1ov c1ov
PBEPBEultrafine   c1ov c2o     c1ov c2o c1ov c2o c1ov c2ov c1ov c2o   c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c1ov c2ov c1ov c2ov   c2ov c2ov
PBE1PBE c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c1ov c2ov c1ov c2ov   c1ov c1ov c2ov
HSEh1PBE c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c1ov c2ov c1ov c2ov   c1ov c1ov
TPSSh c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c2ov c2ov
wB97X-D c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov
B97D3 c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov   c2ov c2o
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 c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c2ov c1ov c2ov c2ov
MP2=FULL c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2ov
ROMP2 c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c1ov c2ov     c1ov c2ov c1ov c2ov
MP3         c1ov c2o   c1ov c2o       c1ov c2ov c1ov c2o c1ov c2o c1ov c2o         c1ov c2ov c1ov c2ov
MP3=FULL   c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c1ov c2ov c1ov c2ov   c2ov c2ov
MP4   c1ov c2o     c1ov c2o       c1ov c2o   c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c1ov c2ov c1ov c2ov   c2ov c2ov
MP4=FULL   c1ov c2o     c1ov c2o       c1ov c2o   c1ov c2ov   c1ov c2o c1ov c2o   c1ov c2ov c1ov c2ov   c2ov c2ov
B2PLYP c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c2o c1ov c2ov   c1ov c2ov c1ov c2ov
B2PLYP=FULL c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c2o c1ov c2ov   c1ov c2ov c1ov c2o
B2PLYP=FULLultrafine c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c2o c1o c2ov   c1ov c2ov c1ov c2o
Configuration interaction CID   c1ov c2o c1ov c2o c1ov c2o c1ov c2o     c1ov c2o     c1ov c2o   c1ov c2o c1ov c2o         c2ov c2ov
CISD   c1ov c2o c1ov c2o c1ov c2o c1ov c2o     c1ov c2o     c1ov c2o   c1ov c2o c1ov c2o         c1ov c2ov c2ov
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   c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o     c2ov   c2ov c2ov
QCISD(T)         c1ov c2o     c1ov c2o     c1ov c2o c1ov c2o c1ov c2o c1ov c2o   c1ov c2o c1ov c2ov   c2ov c2ov
QCISD(T)=FULL         c1ov c2o   c1ov c2o       c1ov c2o   c1ov c2o c1ov c2o c1ov c2o c2o c2ov c2ov c2ov c2ov
QCISD(TQ)         c1ov   c1ov       c1ov   c1ov c1ov c1ov          
QCISD(TQ)=FULL         c1ov   c1ov       c1ov   c1ov c1ov c1o          
Coupled Cluster CCD   c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c1ov c2ov c1ov c2ov   c2ov c2ov
CCSD         c1ov c2o c1ov c1ov c1ov c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c2ov c1o c2ov c2ov
CCSD=FULL         c1ov c2o         c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c2ov c2ov   c2ov c2ov
CCSD(T)         c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c2ov c2ov c2ov
CCSD(T)=FULL         c1ov c2o           c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c2ov c2ov c2ov c2ov
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 c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o     c1ov c2o
ROHF                 c1ov c2o
density functional LSDA                 c2o
BLYP                 c1ov c2o
B1B95                 c1ov c2o
B3LYP c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o     c1ov c2o
B3LYPultrafine                 c1ov c2o
B3PW91                 c1ov c2o
mPW1PW91                 c1ov c2o
M06-2X                 c1ov c2o
PBEPBE                 c1ov c2o
PBEPBEultrafine                 c1ov c2o
PBE1PBE                 c1ov c2o
HSEh1PBE                 c1ov c2o
TPSSh                 c1ov c2o
wB97X-D c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o     c1ov c2o
B97D3                 c1ov c2o
Moller Plesset perturbation MP2 c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o     c1ov c2o
MP2=FULL                 c1ov c2o
ROMP2                 c1ov c2o
MP3                 c1ov c2o
MP3=FULL                 c1ov c2o
MP4                 c2o
MP4=FULL                 c1ov c2o
B2PLYP                 c1ov c2o
B2PLYP=FULL                 c1ov c2o
B2PLYP=FULLultrafine                 c1ov c2o
Configuration interaction CID                 c1ov c2o
CISD                 c1ov c2o
Quadratic configuration interaction QCISD                 c1ov c2o
QCISD(T)                 c1ov c2o
QCISD(T)=FULL                 c1ov c2o
QCISD(TQ)                 c1ov
QCISD(TQ)=FULL                 c1ov
Coupled Cluster CCD                 c1ov c2o
CCSD                 c1ov c2o
CCSD=FULL                 c1ov c2o
CCSD(T)                 c1ov c2o
CCSD(T)=FULL                 c1ov c2o

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* c1e
Coupled Cluster CCSD// MP2FC/6-31G* c1e
CCSD(T)// MP2FC/6-31G* c1e
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.