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 CCH2 (vinylidene)

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 s1ov
composite G1 s1e s2e
G2MP2 s1e s2e
G2 s1e s2e
G3 s1e s2e
G3B3 s2e
G3MP2 s1e
G4 s1e s2e
CBS-Q s1e s2e

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov    
ROHF   s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov     s2ov s2ov s2ov s2ov s2ov s2ov s2ov s1ov    
density functional LSDA s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s2ov   s2ov s1ov s2ov s2ov   s1ov s2ov s2ov        
SVWN   s2ov     s2ov s2ov s2ov s2ov s2ov s2ov   s1ov s2ov s2ov s2ov   s2ov s2ov        
BLYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s2ov s1ov s2ov s1ov s2ov         s1ov    
B1B95 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov   s2ov s1ov s2ov s1ov s2ov   s2ov s2ov   s1ov    
B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov    
B3LYPultrafine         s1ov s2ov   s1ov           s2ov s1ov s2ov   s2ov s2ov        
B3PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s2ov s1ov s2ov s1ov s2ov         s1ov    
mPW1PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s2ov s1ov s2ov s1ov s2ov   s2ov s2ov   s1ov    
M06-2X s2ov s2ov s1ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov   s2ov s2ov s2ov   s2ov s2ov        
PBEPBE s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s2ov s1ov s2ov s1ov s2ov   s2ov s1ov s2ov   s1ov    
PBEPBEultrafine         s1ov s2ov               s2ov s2ov   s2ov s2ov        
PBE1PBE s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov   s2ov s2ov s2ov   s2ov s2ov        
HSEh1PBE s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov   s2ov s2ov s2ov   s2ov s2ov        
TPSSh         s1ov s2ov   s1ov s2ov     s1ov s2ov       s1ov s2ov              
wB97X-D     s1ov s2ov   s1ov s2ov   s1ov s2ov   s1ov s2ov     s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov        
B97D3   s1ov s2ov     s1ov s2ov   s1o s2o   s1ov s2ov               s1ov s2ov        
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s1ov s1ov
MP2=FULL s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s1ov s1ov
ROMP2 s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov   s2ov s2ov s2ov   s2ov          
MP3         s2ov   s1o s2o                            
MP3=FULL         s1ov s2ov   s1ov s2ov                            
MP4   s1ov s2ov     s1ov s2ov       s2ov     s2ov s2ov s2ov   s2ov s2ov        
MP4=FULL   s2ov     s2ov       s2ov       s2ov s2ov   s2ov s2ov        
B2PLYP=FULLultrafine         s1ov                                
Configuration interaction CID   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov                          
CISD   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov                          
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s2ov s1ov s2ov s1ov s2ov   s2ov s2ov   s1ov    
QCISD(T)         s1ov s2ov   s1ov s2ov   s1ov s2ov     s2ov s2ov s2ov   s2ov s2ov        
Coupled Cluster CCD s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s2ov s1ov s2ov s1ov s2ov   s2ov s2ov   s1ov    
CCSD         s1ov s2ov   s1ov s2ov   s1ov s2ov     s2ov s2ov s2ov s2ov s2ov s2ov s2ov      
CCSD=FULL         s2ov             s2ov s2ov s2ov s2ov s2ov s2ov s2ov      
CCSD(T)         s1ov s2ov   s1ov s2ov   s1ov s2ov     s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s1ov s1ov
CCSD(T)=FULL         s1ov s2ov             s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s2ov s2ov s1ov s1ov s1ov
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
density functional B1B95 s1ov s1ov        
B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
Moller Plesset perturbation MP2 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov

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 s2e    
MP2FC// MP2FC/6-31G*   s2e  
Coupled Cluster CCSD(T)// B3LYP/6-31G* s1e s2e    
CCSD(T)//B3LYP/6-31G(2df,p) s1e   s1e
CCSD// MP2FC/6-31G*   s2e  
CCSD(T)// MP2FC/6-31G*   s2e  
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.