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 NH+ (imidogen cation)

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
G4 s1e

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF         s1ov         s1ov         s1ov
ROHF         s1ov                    
density functional LSDA s1ov     s1ov s1ov   s1ov               s1ov
SVWN   s1ov     s1ov s1ov       s1ov          
BLYP         s1ov                   s1ov
B1B95                             s1ov
B3LYP                   s1ov         s1ov
B3LYPultrafine                           s1ov  
B3PW91                             s1ov
mPW1PW91                             s1ov
M06-2X     s1ov   s1ov                    
PBEPBE                             s1ov
PBE1PBE         s1ov                    
HSEh1PBE   s1ov     s1ov s1ov           s1ov      
TPSSh         s1ov s1ov     s1ov     s1ov      
wB97X-D     s1ov   s1ov s1ov   s1ov   s1ov s1ov s1ov   s1ov  
B97D3   s1ov     s1ov s1o   s1ov           s1ov  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2         s1ov   s1ov     s1ov         s1ov
MP2=FULL                         s1ov   s1ov
MP3           s1o                  
MP3=FULL         s1ov s1ov                  
MP4                       s1ov      
B2PLYP         s1ov             s1ov      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD                             s1ov
QCISD(T)                             s1ov
Coupled Cluster CCD                             s1ov
CCSD(T)                             s1ov
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// B3LYP/6-31G* s1e    
MP2FC// MP2FC/6-31G*   s1e  
Coupled Cluster CCSD(T)// B3LYP/6-31G* s1e    
CCSD(T)//B3LYP/6-31G(2df,p) s1e   s1e
CCSD// MP2FC/6-31G*   s1e  
CCSD(T)// MP2FC/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.