National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 HCONH2CN2H4 (formamide aminomethanimine dimer)

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 G3B3 e
G3MP2 e
G4 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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF   ov     ov   ov       ov ov ov       ov  
density functional LSDA ov ov ov ov ov ov ov ov ov ov       ov ov ov   ov
SVWN   ov     o               ov          
BLYP         ov                          
B1B95             ov                      
B3LYP   ov     ov   ov         ov ov       o  
B3LYPultrafine   ov     ov   ov         ov         ov  
mPW1PW91 ov                                  
M06-2X     ov   o                          
PBEPBE   ov     ov   ov         ov         ov  
PBEPBEultrafine   ov     ov   ov         ov         ov  
PBE1PBE         o                          
HSEh1PBE   o     o   ov               ov      
TPSSh         ov   ov     ov         ov      
wB97X-D     ov   ov   ov   ov       ov ov ov   ov  
B97D3   ov     ov   o   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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   ov     ov   ov ov         ov       o  
MP3             ov                      
MP3=FULL         ov   ov                      
B2PLYP         ov                   ov      
Coupled Cluster CCSD(T)         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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95 ov ov        

Counterpoise corrected calculations (select basis sets)
3-21G 6-31G* 6-31+G** 6-311+G(3df,2pd) aug-cc-pVTZ
hartree fock HF_cp o o o o o
HF_cp_opt ov ov ov   ov
density functional B3LYP_cp o o o o o
B3LYP_cp_opt ov ov ov ov ov
B3LYPultrafine_cp o o o o o
B3LYPultrafine_cp_opt ov ov ov ov ov
PBEPBE_cp o o o o o
PBEPBE_cp_opt ov ov ov ov ov
PBEPBEultrafine_cp o o o o o
PBEPBEultrafine_cp_opt ov ov ov ov ov
Moller Plesset perturbation MP2_cp o o o o o
MP2_cp_opt ov ov ov    
Coupled Cluster CCSD(T)_cp o o      
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.