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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.F.2.

Completed calculations for N (Nitrogen atom)

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 s1o
PM3 s1o
composite G1 s1e
G2MP2 s1e
G2 s1e
G3 s1e
G3B3 s1e
G3MP2 s1e
G4 s1e
CBS-Q s1e

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
hartree fock HF s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o     s1o s1o s1o s1o s1o s1o s1o      
ROHF s1o s2o s1o s1o s1o s2o s1o s1o s1o s1o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s1o s2o s1o s2o s1o s2o s1o s2o      
density functional LSDA   s1o s1o     s1o s1o   s1o s1o s1o s2o s1o s2o s1o s2o s1o s1o s1o s2o s1o s1o s2o s1o s2o      
SVWN s1o s2o s1o s1o s2o s1o s2o s1o s1o s2o s1o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
BLYP s1o s1o s1o s1o s1o s2o s1o s1o s1o s1o s1o s1o s2o s1o s2o s1o s2o s1o s1o s1o s2o s1o s1o s2o s1o s2o      
B1B95 s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o   s1o s2o s1o s2o s1o s1o s1o s2o s1o s1o s2o s1o s2o      
B3LYP s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o   s1o s1o s1o   s1o s1o s1o     s1o
B3LYPultrafine s1o s2o       s1o               s1o s2o     s1o s2o s1o s2o   s1o s2o      
B3PW91 s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s2o s1o s2o s1o s2o s1o s1o s1o s2o s1o s1o s2o s1o s2o      
mPW1PW91 s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s2o s1o s2o s1o s2o s1o s1o s1o s2o s1o s1o s2o        
M06-2X s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
PBEPBE s1o s1o     s1o s1o s1o s1o s1o s1o s1o   s1o s2o   s1o s1o s2o     s1o s2o     s1o
PBEPBEultrafine s1o s2o   s1o s2o s1o s2o s1o s1o s2o   s1o s2o s1o s2o s1o s2o s1o s2o   s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o   s1o s2o      
PBE1PBE s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
HSEh1PBE s1o s2o s1o s2o s1o s2o s1o s2o   s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
TPSSh         s1o   s1o     s2o         s1o              
wB97X-D     s1o s2o   s1o s2o       s1o s2o           s1o s2o     s1o s2o        
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 s1o s1o s1o s1o s1o s2o s1o s1o s1o s2o s1o s1o     s1o s1o s1o s1o s2o s1o s1o s1o s2o      
MP2=FULL s1o s2o s1o s1o s2o s1o s2o s1o s1o s1o s1o s1o s1o s2o s1o s2o s1o s2o s1o s2o   s1o s1o s2o   s1o s2o s1o s2o      
ROMP2 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
MP3 s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o     s1o s2o s1o s2o s1o s2o s1o s2o      
MP3=FULL         s1o   s1o                              
MP4 s1o s2o s1o s1o s1o s1o s1o s2o s1o s2o s1o s1o s2o s1o s2o   s1o s2o s1o s2o s1o s2o s1o s1o s2o     s1o s2o      
MP4=FULL s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
B2PLYP s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o      
B2PLYP=FULL   s1o     s1o   s1o                              
Configuration interaction CID s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s2o s1o s2o s1o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s2o s1o s2o s1o s2o s1o s2o      
CISD s1o s2o s1o s1o s2o s1o s2o s1o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s2o s1o s2o s1o s2o s1o s2o      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD s1o s2o s1o s1o s2o s1o s1o s1o s1o s1o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s1o s2o s1o s2o s1o s2o s1o s2o      
QCISD(T) s1o s2o s1o s1o s2o s1o s1o s1o s1o s1o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s1o s2o s1o s2o s1o s2o s1o s2o      
QCISD(TQ) s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
Coupled Cluster CCD s1o s2o s1o s1o s1o s1o s1o s1o s1o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o   s1o s2o s1o s2o        
CCSD s2o s1o s2o s1o s1o s2o s1o s1o s1o s1o s1o s2o s1o s2o   s1o s2o s1o s2o s1o s1o s1o s2o     s1o s2o      
CCSD=FULL s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o      
CCSD(T) s2o s1o s1o s1o s1o s1o s1o s1o s1o s2o s1o s2o s1o   s1o s2o s1o s1o s1o s2o s1o s1o s1o s2o s1o s1o  
CCSD(T)=FULL s2o s1o s2o s1o s2o s1o s2o s1o s1o s2o   s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s1o s1o s2o s1o s1o s1o s2o s1o s1o  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ Sadlej_pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1o s1o s1o s1o s1o s1o
ROHF s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
density functional LSDA s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
SVWN s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
BLYP s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
B1B95 s1o   s1o s2o   s1o s2o s1o s2o
B3LYP s1o s1o s1o s1o s1o s1o
B3LYPultrafine s1o s2o s1o s2o s1o s2o     s1o s2o
B3PW91 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
mPW1PW91 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
M06-2X s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
PBEPBE s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
PBEPBEultrafine s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
PBE1PBE s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
HSEh1PBE s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
Moller Plesset perturbation MP2 s1o s1o s1o s1o s1o s1o
MP2=FULL s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
ROMP2   s1o s2o   s1o s2o    
MP3 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
MP4 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
MP4=FULL s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
B2PLYP s1o s1o s1o s1o s1o s1o
Configuration interaction CID s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
CISD s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
Quadratic configuration interaction QCISD s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
QCISD(T) s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
QCISD(TQ) s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
Coupled Cluster CCD s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
CCSD s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
CCSD=FULL s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
CCSD(T) s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o
CCSD(T)=FULL s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o

Single point energy calculations (select basis sets)
6-31G* 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G*   s1e      
MP2FC// B3LYP/6-31G*         s1e
MP4// HF/6-31G*   s1e   s1e  
MP4// B3LYP/6-31G*     s1e s1e  
MP4// MP2/6-31G*       s1e  
Coupled Cluster CCSD(T)// B3LYP/6-31G* s1e s1e      
CCSD(T)// MP2FC/6-31G*   s1e s1e    
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.