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III.F.2.

Completed calculations for CH (Methylidyne)

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 s1o s3o
PM3 s1o s3o
composite G1 s1e s3e
G2MP2 s1e s3e
G2 s1e s3e
G3 s1e s3e
G3B3 s1e s3e
G3MP2 s1e
CBS-Q s1e s3e
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
hartree fock HF s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov
ROHF   s1ov s1ov   s1ov s1ov s1ov s1ov         s1ov s1ov         s1ov
density functional LSDA s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov     s1ov s3ov s1ov s3ov s3ov s1ov s3ov s3ov s3ov s1ov
BLYP s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov     s1ov s3ov s1ov s3ov   s1ov     s1ov
B1B95 s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov     s1ov s3ov s1ov s3ov s3ov s1ov s3ov s3ov s3ov s1ov
B3LYP s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov
B3LYPultrafine         s1ov s3ov                            
B3PW91 s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov     s1ov s3ov s1ov s3ov   s1ov     s1ov
mPW1PW91 s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov     s1ov s3ov s1ov s3ov   s1ov     s1ov
M06-2X         s1ov                            
PBEPBE s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov   s1ov s3ov s1ov s3ov s3ov s1ov s1ov s3ov s1ov
PBEPBEultrafine         s1ov                            
Moller Plesset perturbation MP2FC s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov   s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov
MP2FU s3ov s1ov s3ov s3ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s3ov     s1ov s3ov s1ov s3ov s1ov s3ov s1ov   s3ov s1ov
PMP2         s1o   s1o                        
MP3         s1ov s3ov                            
MP4   s1ov s3ov     s1ov s3ov     s1o s3ov                    
B2PLYP             s1ov                        
Configuration interaction CID   s3ov s3ov s3ov s1ov s3ov     s1ov s3ov           s1ov         s1ov
CISD   s1o s3ov s3ov s3ov s1ov s3ov s1o   s3ov           s1ov         s1ov
Quadratic configuration interaction QCISD   s1ov s3ov s3ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s3ov     s1ov s3ov s1ov s3ov         s1ov
QCISD(T)         s1ov s3ov s1ov s1ov s1ov         s1ov s3ov s1ov s3ov   s3ov s3ov   s1ov
Coupled Cluster CCD   s1ov s3ov s3ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s3ov s3ov     s1ov s3ov s1ov s3ov   s3ov s3ov   s1ov
CCSD         s1ov s3ov s1ov s1ov s1ov         s1ov s1ov         s1ov
CCSD(T)   s1ov     s1ov s3ov s1ov s1ov s1ov s1ov   s1ov   s1ov s3ov s1ov s3ov   s3ov s1ov s3ov   s1ov
CCSD(T)=FULL         s3ov                       s1ov    
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov
density functional B1B95 s1ov s1ov        
B3LYP s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov
Moller Plesset perturbation MP2FC s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov
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* s1e s1e s1e s1e s1e s1e
MP2FC// B3LYP/6-31G* s1e s1e s1e s1e s1e s1e
MP2FC// MP2FC/6-31G* s1e s1e s1e s1e s3e s1e
MP4// HF/6-31G* s1e   s1e     s1e
MP4// B3LYP/6-31G*   s1e s1e     s1e
MP4// MP2/6-31G* s1e s1e s1e     s1e
Coupled Cluster CCSD// HF/6-31G* s1e s1e s1e s1e s1e s1e
CCSD(T)// HF/6-31G* s1e s1e s1e s1e s1e s1e
CCSD// B3LYP/6-31G* s1e s1e s1e s1e   s1e
CCSD(T)// B3LYP/6-31G* s1e s1e s1e s1e   s1e
CCSD(T)//B3LYP/6-31G(2df,p)     s1e     s1e
CCSD// MP2FC/6-31G* s1e s1e s1e s1e   s1e
CCSD(T)// MP2FC/6-31G* s1e s1e s1e s1e s3e 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.