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III.F.2.

Completed calculations for C2H (Ethynyl radical)

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 o
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G3MP2 e
G4 e
CBS-Q e

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

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

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* e e e e e e
MP2FC// B3LYP/6-31G* e e e e e e
MP2FC// MP2FC/6-31G* e e e e e e
MP4// HF/6-31G* e   e     e
MP4// B3LYP/6-31G*   e e     e
MP4// MP2/6-31G* e   e     e
Coupled Cluster CCSD// HF/6-31G* e e e e e e
CCSD(T)// HF/6-31G* e e e e e e
CCSD// B3LYP/6-31G* e          
CCSD(T)// B3LYP/6-31G* e e e e   e
CCSD(T)//B3LYP/6-31G(2df,p)     e     e
CCSD// MP2FC/6-31G* e e e e e e
CCSD(T)// MP2FC/6-31G* e e e e e e

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1  
ROHF s1c1t1 s1c1t1 s1c1t1 s1c1t1  
density functional B3LYP s1c1t1 s1c1t1 s1c1t1 s1c1t1  
Moller Plesset perturbation MP2   s1c1t1 s1c1t1 s1c1t1  
Coupled Cluster CCSD(T)         s1c1t1
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.