National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.F.2.

Completed calculations for HOCHNH (hydroxymethylimine)

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 c2ov c3ov
PM3 c2ov c3ov
composite G1 c2e c3e
G2MP2 c2e c3e
G2 c2e c3e
G3 c2e c3e
G3B3 c2e c3e
G4 c2e c3e
CBS-Q c2e c3e

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c2ov c3ov c2ov c3ov c2ov
density functional LSDA c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov   c2ov c3ov c2ov c3ov  
SVWN   c2ov c3ov     c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov   c2ov c3ov c2ov c3ov   c2ov c3ov c2ov c3ov  
BLYP c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c1ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov        
B1B95 c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov   c2ov c3ov c2ov c3ov  
B3LYP c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c2ov c3ov c2ov c3ov c2ov
B3LYPultrafine         c2ov c3ov           c3ov c2ov c3ov c2ov c3ov   c2ov c3ov c2ov c3ov  
B3PW91 c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov        
mPW1PW91 c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov   c2ov c3ov c2ov c3ov  
M06-2X c2ov c3ov c2ov c3ov c1ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov   c2ov c3ov c2ov c3ov  
PBEPBE c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov   c2ov c3ov c2ov c3ov  
PBEPBEultrafine         c2ov c3ov           c3ov c2ov c3ov c2ov c3ov   c2ov c3ov c2ov c3ov  
PBE1PBE c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov   c2ov c3ov c2ov c3ov  
HSEh1PBE c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2o c3o c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov   c2ov c3ov c2ov c3ov  
TPSSh   c3ov c3ov c3ov c3ov c3ov c3ov c3ov   c1ov c2ov c3ov c3ov c3ov   c3ov c3ov  
wB97X-D     c1ov c2ov c3ov   c1ov c2ov c3ov       c1ov c2ov c3ov       c1ov c2ov c3ov     c1ov c2ov c3ov  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c1ov c2ov c3ov c2ov c3ov c2ov c3ov c1ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c2ov c3ov c2ov c3ov c2ov
MP2=FULL c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c2ov c3ov c2ov c3ov c2ov
MP3         c2ov c3ov   c2ov c3ov       c3ov c3ov c3ov        
MP3=FULL         c2ov c3ov   c2ov c3ov       c3ov c3ov c3ov        
MP4   c2ov c3ov     c2ov c3ov       c2ov c3ov   c2ov c3ov c2ov c3ov c2ov c3ov   c2ov c3ov c2ov c3ov  
MP4=FULL   c2ov c3ov     c2ov c3ov       c2ov c3ov     c2ov c3ov c2ov c3ov   c2ov c3ov c2ov c3ov  
B2PLYP c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov   c3ov c3ov  
B2PLYP=FULL c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov   c3ov c3ov  
Configuration interaction CID   c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov     c2ov c3ov                  
CISD   c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov     c2ov c3ov                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov   c2ov c3ov c2ov c3ov  
QCISD(T)         c2ov c3ov           c2ov c3ov c2ov c3ov c2ov c3ov   c2ov c3ov c2ov c3ov  
Coupled Cluster CCD   c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov   c2ov c3ov c2ov c3ov  
CCSD         c2ov c3ov           c2ov c3ov c2ov c3ov c2ov c3ov c2ov c2ov c3ov c2ov c3ov c2o
CCSD=FULL         c2ov c3o           c2ov c3ov c2ov c3ov c2ov c3ov c2ov c2ov c3ov c2ov c3o c2o
CCSD(T)         c2ov c3ov           c2ov c3ov c2ov c3ov c2ov c3ov c2ov c2ov c3ov c2ov c3ov c2ov
CCSD(T)=FULL         c2ov c3ov           c2ov c3ov c2ov c3ov c2ov c3ov c2ov c2ov c3ov c2ov c3ov c2o
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov
density functional B3LYP c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov
Moller Plesset perturbation MP2 c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov c2ov c3ov
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.