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 HCN+ (hydrogen cyanide 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 e
G2MP2 e
G4 e

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

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