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III.F.2.

Completed calculations for CH2 (Methylene)

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 s1c1ov s2c1ov s1c2o
PM3 s1c1ov s2c1ov s1c2o
composite G1 s1c1e s2c1e
G2MP2 s1c1e s2c1e
G2 s1c1e s2c1e
G3 s1c1e s2c1e
G3B3 s1c1e s2c1e
G3MP2 s1c1e
G4 s1c1e s2c1e
CBS-Q s1c1e s2c1e

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 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
ROHF   s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov     s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov    
density functional LSDA s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov    
SVWN   s1c1ov s2c1ov     s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov     s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov        
BLYP s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o   s1c1ov     s1c1ov s2c1ov    
B1B95 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c1ov s1c1ov s2c1ov    
B3LYP s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
B3LYPultrafine   s1c1ov     s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s1c1ov       s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o   s1c1ov s2c1ov s1c1ov s2c1ov        
B3PW91 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o   s1c1ov     s1c1ov s2c1ov    
mPW1PW91 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o   s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov    
M06-2X s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o   s1c1ov s2c1ov s1c1ov s2c1ov        
PBEPBE s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c1ov s1c1ov s2c1ov    
PBEPBEultrafine   s1c1ov     s1c1ov s2c1ov s1c1ov s1c1ov s1c1ov       s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov        
PBE1PBE s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov        
HSEh1PBE s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o   s1c1ov s2c1ov s1c1ov s2c1ov        
TPSSh   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov       s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o   s1c1ov s2c1ov s1c1ov s2c1ov        
Moller Plesset perturbation MP2 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
MP2=FULL s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
PMP2         s1c1o   s1c1o                            
ROMP2 s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov s1c1ov   s1c1ov          
MP3         s1c1ov s2c1ov   s1c1ov s2c1ov         s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov              
MP3=FULL         s1c1ov s2c1ov   s1c1ov s2c1ov         s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov              
MP4   s1c1ov s2c1ov     s1c1ov s2c1ov s1c2o     s1c1ov s1c1ov s2c1ov     s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o   s1c1ov s2c1ov s1c1ov s2c1ov        
MP4=FULL   s1c1ov s2c1ov     s1c1ov s2c1ov       s1c1ov s2c1ov       s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov        
B2PLYP s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov s1c1ov s1c2o   s1c1ov s1c1ov        
B2PLYP=FULL s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov        
B2PLYP=FULLultrafine         s1c1ov s2c1ov                                
Configuration interaction CID   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov     s1c1ov s2c1ov           s1c1ov         s1c1ov    
CISD   s1c1o s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1o   s1c1ov s2c1ov           s1c1ov         s1c1ov    
Quadratic configuration interaction QCISD   s1c1ov s2c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov    
QCISD(T)         s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s1c1ov       s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o   s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov    
QCISD(T)=FULL         s1c1ov   s1c1ov           s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov      
QCISD(TQ)         s1c1ov   s1c1ov           s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov      
QCISD(TQ)=FULL         s1c1ov   s1c1ov           s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov      
Coupled Cluster CCD   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o   s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
CCSD         s1c1ov s2c1ov s1c1ov s1c1ov s1c1ov       s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov    
CCSD=FULL         s1c1ov s2c1ov             s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov      
CCSD(T)         s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s1c1ov       s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
CCSD(T)=FULL         s1c1ov s2c1ov             s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
density functional B1B95 s1c1ov s1c1ov        
B3LYP s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
Moller Plesset perturbation MP2 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* s1c1e s1c1e s1c1e s1c1e s1c1e s1c1e
MP2FC// B3LYP/6-31G* s1c1e s1c1e s1c1e s1c1e s1c1e s1c1e
MP2FC// MP2FC/6-31G* s1c1e s1c1e s1c1e s1c1e s2c1e s1c1e
MP4// HF/6-31G* s1c1e   s1c1e     s1c1e
MP4// B3LYP/6-31G*   s1c1e s1c1e     s1c1e
MP4// MP2/6-31G* s1c1e s1c1e s1c1e     s1c1e
Coupled Cluster CCSD// HF/6-31G* s1c1e s1c1e s1c1e s1c1e s1c1e s1c1e
CCSD(T)// HF/6-31G* s1c1e s1c1e s1c1e s1c1e s1c1e s1c1e
CCSD// B3LYP/6-31G* s1c1e s1c1e s1c1e s1c1e   s1c1e
CCSD(T)// B3LYP/6-31G* s1c1e s1c1e s1c1e s1c1e   s1c1e
CCSD(T)//B3LYP/6-31G(2df,p)     s1c1e     s1c1e
CCSD// MP2FC/6-31G* s1c1e s1c1e s1c1e s1c1e s2c1e s1c1e
CCSD(T)// MP2FC/6-31G* s1c1e s1c1e s1c1e s1c1e s2c1e 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.