National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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 CH3NH3 (methyl ammonium radical)

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
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 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-pVTZ
hartree fock HF   o o o o o ov ov ov o ov ov ov ov ov ov ov ov ov
ROHF   o o o o o ov ov ov   ov ov ov ov ov ov ov ov  
density functional LSDA o ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov    
BLYP ov o o ov ov ov ov ov ov ov ov ov ov ov   ov ov    
B1B95   o o ov ov ov ov ov ov ov ov ov ov ov   o ov    
B3LYP ov o o ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
B3LYPultrafine   o     ov ov ov ov   ov ov ov ov ov   ov ov    
B3PW91   o o ov o o ov ov ov o ov ov ov ov   ov ov    
mPW1PW91   o o ov o o ov ov ov o ov ov ov ov   ov ov    
M06-2X   o o ov ov ov ov o ov ov ov ov ov ov   ov ov    
PBEPBE   o o ov ov ov ov ov ov o ov ov ov ov   ov ov    
PBEPBEultrafine   o     ov ov ov ov   o ov ov ov ov   ov ov    
PBE1PBE o o o ov o o ov ov ov o ov ov ov ov   ov ov    
HSEh1PBE   ov o ov ov ov ov ov ov o ov ov ov ov   ov ov    
TPSSh   o o o o o ov ov ov o ov ov ov ov ov ov ov ov  
wB97X-D   o o ov o o ov ov ov o ov ov ov ov ov ov ov ov  
B97D3 o dnf   ov o o ov ov ov o ov ov ov ov ov ov ov ov ov
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-pVTZ
Moller Plesset perturbation MP2   ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
MP2=FULL   ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
ROMP2   o o ov ov ov ov ov ov ov ov ov ov ov   ov      
MP3         ov   ov       ov ov ov ov          
MP3=FULL   ov ov ov ov ov ov ov ov ov ov ov ov ov   ov      
MP4   ov     ov       ov   ov ov ov ov   ov ov    
MP4=FULL   ov     ov       ov   ov   ov ov   ov ov    
B2PLYP   o o ov ov ov ov ov ov ov ov ov ov ov   ov ov    
B2PLYP=FULL   o o ov ov ov ov ov ov ov ov ov ov ov   ov ov    
B2PLYP=FULLultrafine   o o ov ov ov ov ov ov ov ov ov ov ov   ov ov    
Configuration interaction CID   o o ov ov     ov     ov   ov ov          
CISD   o o ov ov     ov     ov   ov ov          
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-pVTZ
Quadratic configuration interaction QCISD   o o o o o ov ov ov o ov ov ov ov   ov      
QCISD(T)         o     ov     ov ov ov ov   ov ov    
QCISD(T)=FULL         o   ov       ov   ov ov o ov ov o  
Coupled Cluster CCD   ov ov ov ov ov ov ov ov ov ov ov ov ov   ov      
CCSD         o         o ov ov ov ov   ov      
CCSD=FULL         o         o ov ov ov ov   ov      
CCSD(T)         o o ov ov ov o ov ov ov ov o ov ov    
CCSD(T)=FULL         o           o ov ov ov o ov ov 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-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 ov ov o o     ov
ROHF                 ov
density functional LSDA                 ov
BLYP                 ov
B1B95                 ov
B3LYP     ov ov ov ov     ov
B3LYPultrafine                 ov
B3PW91                 ov
mPW1PW91                 ov
M06-2X                 ov
PBEPBE                 ov
PBEPBEultrafine                 ov
PBE1PBE                 ov
HSEh1PBE                 ov
TPSSh                 ov
wB97X-D   o ov ov o o     ov
B97D3                 ov
Moller Plesset perturbation MP2     ov ov         ov
MP2=FULL                 ov
ROMP2                 ov
MP3                 ov
MP3=FULL                 ov
MP4                 ov
MP4=FULL                 ov
B2PLYP                 ov
B2PLYP=FULL                 ov
B2PLYP=FULLultrafine                 ov
Configuration interaction CID                 ov
CISD                 ov
Quadratic configuration interaction QCISD                 ov
QCISD(T)                 ov
QCISD(T)=FULL                 ov
Coupled Cluster CCD                 ov
CCSD                 ov
CCSD=FULL                 ov
CCSD(T)                 ov
CCSD(T)=FULL                 ov
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.