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Release 18October 2016
NIST Standard Reference Database 101
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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
composite G1 s1e
G2MP2 s1e
G2 s1e
G3MP2 s1e
G4 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 Sadlej_pVTZ
hartree fock HF                         s1o              
ROHF s1o s2o     s1o s2o         s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o     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 s2o s1o s1o s1o s1o   s1o s2o s1o s2o s1o s2o s1o   s1o s2o   s1o s2o s1o s2o  
B1B95                       s1o s2o s1o s2o     s1o s2o   s1o s2o s1o s2o  
B3LYP                         s1o             s1o
B3LYPultrafine s1o s2o                       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    
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 s2o     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 s1o s2o s1o s2o     s1o s2o    
B97D3   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 Sadlej_pVTZ
Moller Plesset perturbation MP2         s2o     s1o s2o         s1o     s1o s2o     s1o s2o  
MP2=FULL s1o s2o   s1o s2o s1o s2o           s1o s2o s1o s2o s1o s2o s1o s2o     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 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 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 s2o s1o s2o   s1o s2o s1o s2o s1o s2o s1o s2o 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 s1o s2o s1o s2o s1o s2o s1o s2o s1o s2o 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 Sadlej_pVTZ
Quadratic configuration interaction QCISD s1o s2o   s1o s2o           s1o s2o s1o s2o s1o s2o 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 s1o s2o     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 s2o s1o s2o s1o s2o s1o s2o s1o s2o       s1o s2o s1o s2o    
CCSD s2o s1o s2o   s1o s2o         s1o s2o s1o s2o   s1o s2o s1o s2o     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 s2o s1o s2o     s1o s2o     s1o s2o     s1o s2o  
CCSD(T)=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  
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 Sadlej_pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock 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 s2o   s1o s2o s1o s2o
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=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)
6-311+G(3df,2p)
Moller Plesset perturbation MP2FC// HF/6-31G* 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.