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III.F.2.

Completed calculations for CCO (Dicarbon monoxide)

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
composite G3B3 s1e s2e
G4 s1e

Methods with standard basis sets
3-21G 6-31G* 6-31+G** TZVP cc-pVTZ
hartree fock HF   s1o s2ov   s1ov s2ov  
density functional SVWN s1ov s1ov s1ov    
B3LYP       s1ov s2ov  
M06-2X   s1ov      
PBE1PBE   s1ov s2ov      
HSEh1PBE   s1ov      
TPSSh   s1ov s2ov s1ov s2ov    
Moller Plesset perturbation MP2       s1ov s2ov  
MP3     s1o s2o    
MP3=FULL   s1ov s2ov s1ov s2ov    
B2PLYP   s1ov     s1ov s2ov
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.