return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Completed calculations for ClO+ (chlorine monoxide cation)

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
PM3 s1ov s2ov
composite G1 s1e s2e
G2MP2 s1e s2e
G2 s1e s2e
G3 s1e s2e
G3B3 s1e 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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s1ov s2ov
ROHF   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
density functional LSDA 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 s1ov s2ov s1ov s2ov s1ov      
BLYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov   s1ov s1ov     s1ov s1ov
B1B95 s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s1ov
B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s1ov
B3LYPultrafine   s1ov     s1ov s2ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s2ov     s1ov s1ov
B3PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov   s1ov s1ov     s1ov s1ov
mPW1PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov   s1ov s1ov     s1ov s1ov
M06-2X s1ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov
PBEPBE s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s1ov
PBEPBEultrafine   s1ov     s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov
PBE1PBE s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov
HSEh1PBE s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov
TPSSh s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov   s1ov s1ov
wB97X-D s1ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov   s1ov s1ov
B97D3 s1ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov   s1ov 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 daug-cc-pVDZ daug-cc-pVTZ
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 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s1o s1ov s1ov
MP2=FULL s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov
ROMP2 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov       s1ov s1ov
MP3         s1ov s2ov   s1ov s2o                            
MP3=FULL         s1ov s2ov   s1ov s2ov                            
MP4   s1ov s2ov     s1ov s2ov       s1ov s2ov         s1ov              
B2PLYP s1o s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov   s1ov s1ov     s1ov s1ov
B2PLYP=FULL s1o s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov
B2PLYP=FULLultrafine s1o s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov   s1ov s1ov s2ov     s1ov s1ov
Configuration interaction CID   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov     s1ov   s1ov s1ov           s1ov s1ov
CISD   s1o s2ov s1ov s2ov s2ov s1ov s2ov     s1ov s2ov     s1ov   s1ov 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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   s1ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov   s1ov s1ov     s1ov s1ov
QCISD(T)         s1ov s2ov     s1ov     s1ov s1ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov     s1ov s1ov
QCISD(T)=FULL         s1ov   s1ov       s1ov   s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
Coupled Cluster CCD   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov     s1ov s1ov
CCSD         s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
CCSD=FULL         s1ov         s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
CCSD(T)         s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s1ov
CCSD(T)=FULL         s1ov           s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s2ov   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 daug-cc-pVDZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov
ROHF                 s1ov
density functional BLYP                 s1ov
B1B95                 s1ov
B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov
B3LYPultrafine                 s1ov
B3PW91                 s1ov
mPW1PW91                 s1ov
M06-2X                 s1ov
PBEPBE                 s1ov s2ov
PBEPBEultrafine                 s1ov
PBE1PBE                 s1ov
HSEh1PBE                 s1ov
TPSSh                 s1ov
wB97X-D s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
B97D3                 s1ov
Moller Plesset perturbation MP2 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov
MP2=FULL                 s1ov
ROMP2                 s1ov
B2PLYP                 s1ov
B2PLYP=FULL                 s1ov
B2PLYP=FULLultrafine                 s1ov
Configuration interaction CID                 s1ov
CISD                 s1ov
Quadratic configuration interaction QCISD                 s1ov
QCISD(T)                 s1ov
QCISD(T)=FULL                 s1ov
Coupled Cluster CCD                 s1ov
CCSD                 s1ov
CCSD=FULL                 s1ov
CCSD(T)                 s1ov
CCSD(T)=FULL                 s1ov

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G* s1e s2e  
MP2FC// MP2FC/6-31G*   s2e
Coupled Cluster CCSD(T)// B3LYP/6-31G* s1e s2e  
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.