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 C2H4N4 (1H-Tetrazole, 1-methyl-)

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
composite G1 e
G2MP2 e
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) 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         ov
density functional LSDA ov ov ov ov ov ov ov ov ov ov     ov ov ov   ov
SVWN   o     o   o         o          
BLYP ov ov ov   o       ov ov         ov   ov
B1B95 ov ov ov ov ov ov ov ov ov ov     ov ov ov   ov
B3LYP ov ov     ov ov     ov o ov ov ov   ov ov ov
B3LYPultrafine         ov                     ov  
B3PW91 ov           ov   ov ov         ov   ov
mPW1PW91 ov   ov ov         ov ov       ov ov   ov
M06-2X     o   o                        
PBEPBE ov ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov
PBEPBEultrafine         ov                        
PBE1PBE         o                        
HSEh1PBE   o     o   ov             ov      
TPSSh         o   o     o       o      
wB97X-D     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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 ov       o   o o   ov   o ov ov ov   ov
MP2=FULL   ov ov ov ov ov ov           ov ov     ov
MP3             o                    
MP3=FULL         ov   o                    
MP4   ov     o                        
B2PLYP         o                 ov      
B2PLYP=FULLultrafine         o                        
Configuration interaction CID   ov     ov     ov                  
CISD   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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   ov ov ov ov ov   o                  
QCISD(T)         o                        
Coupled Cluster CCD   ov ov o 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 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        

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* e e     e
MP2FC// B3LYP/6-31G* e        
MP2FC// MP2FC/6-31G*     e e  
Coupled Cluster CCSD// HF/6-31G*   e     e
CCSD(T)// HF/6-31G*   e     e
CCSD// MP2FC/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.