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

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 CH2+ (methylene 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
semi-empirical AM1 s1c2o
PM3 s1c2o
composite G1 s1c1e
G2MP2 s1c1e
G2 s1c1e
G3 s1c1e
G3B3 s1c1e s1c2e
G3MP2 s1c1e
G4 s1c1e s1c2e
CBS-Q s1c1e

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov
ROHF s1c1ov s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov
density functional LSDA s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c1ov
SVWN   s1c1ov s1c2o     s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o    
BLYP s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o   s1c1ov
B1B95 s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c1ov
B3LYP s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov
B3LYPultrafine   s1c1ov s1c2o     s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o     s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o    
B3PW91 s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o   s1c1ov
mPW1PW91 s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o   s1c1ov
M06-2X s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o    
PBEPBE s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c1ov
PBEPBEultrafine   s1c1ov s1c2o     s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o     s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o    
PBE1PBE s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o    
HSEh1PBE s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o    
TPSSh   s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o    
wB97X-D     s1c1ov s1c2o   s1c1ov s1c2o   s1c1ov s1c2o   s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o     s1c1ov s1c2o    
B97D3   s1c1ov s1c2o     s1c1ov s1c2o   s1c1o s1c2o   s1c1ov s1c2o             s1c1ov s1c2o    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov
MP2=FULL s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov
ROMP2 s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c1ov s1c2o s1c1ov s1c1ov s1c1ov
MP3         s1c1ov s1c2o   s1c1ov s1c2o       s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o          
MP3=FULL         s1c1ov s1c2o   s1c1ov s1c2o       s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o          
MP4   s1c1ov s1c2o     s1c1ov s1c2o       s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o    
MP4=FULL   s1c1ov s1c2o     s1c1ov s1c2o       s1c1ov s1c2o     s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o    
B2PLYP s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o    
B2PLYP=FULL s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o    
B2PLYP=FULLultrafine s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o    
Configuration interaction CID   s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o     s1c1ov s1c2o                    
CISD   s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o     s1c1ov s1c2o                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o   s1c1ov
QCISD(T)         s1c1ov s1c2o     s1c1ov s1c2o     s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o   s1c1ov
QCISD(T)=FULL         s1c1ov s1c2o   s1c1ov s1c2o         s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o  
QCISD(TQ)         s1c1ov s1c2o   s1c1ov s1c2o         s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o  
QCISD(TQ)=FULL         s1c1ov s1c2o   s1c1ov s1c2o         s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o  
Coupled Cluster CCD   s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o s1c1ov s1c2o   s1c1ov
CCSD         s1c1ov s1c2o         s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o  
CCSD=FULL         s1c1ov s1c2o         s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o  
CCSD(T)         s1c1ov s1c2o s1c1ov s1c2o   s1c1ov s1c2o     s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov
CCSD(T)=FULL         s1c1ov s1c2o           s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o
density functional B3LYP s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o
Moller Plesset perturbation MP2 s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o s1c1ov s1c2o

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G* s1c1e  
MP2FC// MP2FC/6-31G*   s1c1e
Coupled Cluster CCSD(T)// B3LYP/6-31G* s1c1e  
CCSD// MP2FC/6-31G*   s1c1e
CCSD(T)// MP2FC/6-31G*   s1c1e
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.