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Release 22May 2022
NIST Standard Reference Database 101
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III.F.2.

Completed calculations for SeO (Selenium 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
semi-empirical PM3 s1ov s2ov
composite G1 s1e s2e
G2MP2 s1e s2e
G2 s1e s2e
G3 s1e
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 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 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 s2ov s2ov      
BLYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov 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 s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov 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 s1ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov 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 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 s1ov s1ov s2ov s1ov s1ov 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 s1ov s1ov s2ov s1ov s1ov s1ov s1ov
PMP2         s1o   s1o                          
ROMP2 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov     s1ov s1ov
MP3         s1ov s2ov   s1ov s2o       s1ov s1ov s1ov s1ov         s1ov s1ov
MP3=FULL   s1ov s1ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov
MP4 s1ov s1ov s2ov     s1ov s2ov       s1ov s2ov   s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov
MP4=FULL   s1ov     s1ov       s1ov   s1ov   s1ov s1ov   s1ov s1ov   s1ov 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 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov     s1ov   s1ov s1ov         s1ov s1ov
CISD s1ov s1ov s2ov s1ov s2ov s1ov 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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD s1ov 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
QCISD(T)         s1ov s2ov           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 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 s2ov 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 s2ov           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 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   s1ov s2ov
ROHF             s1ov   s1ov
density functional LSDA             s1ov    
BLYP             s1ov   s1ov
B1B95 s1ov           s1ov   s1ov
B3LYP s1ov s2ov   s1ov s2ov   s1ov s2ov s1ov s2ov s1ov   s1ov s2ov
B3LYPultrafine             s1ov   s1ov
B3PW91             s1ov   s1ov
mPW1PW91             s1ov   s1ov
M06-2X             s1ov   s1ov
PBEPBE             s1ov   s1ov s2ov
PBEPBEultrafine             s1ov   s1ov
PBE1PBE             s1ov   s1ov
HSEh1PBE             s1ov   s1ov
TPSSh             s1ov   s1ov
wB97X-D s1ov   s1ov   s1ov s1ov s1ov   s1ov
B97D3             s1ov   s1ov
Moller Plesset perturbation MP2 s1ov s2ov   s1ov s2ov   s1ov s2ov s1ov s2ov s1ov   s1ov s2ov
MP2=FULL             s1ov   s1ov
ROMP2             s1ov   s1ov
MP3             s1ov   s1ov
MP3=FULL             s1ov   s1ov
MP4             s1ov    
MP4=FULL             s1ov   s1ov
B2PLYP             s1ov   s1ov
B2PLYP=FULL             s1ov   s1ov
B2PLYP=FULLultrafine             s1ov   s1ov
Configuration interaction CID             s1ov   s1ov
CISD             s1ov   s1ov
Quadratic configuration interaction QCISD             s1ov   s1ov
QCISD(T)             s1ov   s1ov
QCISD(T)=FULL             s1ov   s1ov
Coupled Cluster CCD             s1ov   s1ov
CCSD             s1ov   s1ov
CCSD=FULL             s1ov   s1ov
CCSD(T)             s1ov   s1ov
CCSD(T)=FULL             s1ov   s1ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* s1e   s1e    
MP2FC// B3LYP/6-31G* s1e s1e s1e    
MP2FC// MP2FC/6-31G*     s1e s1e s2e
MP4// HF/6-31G* s1e   s1e    
MP4// B3LYP/6-31G*   s1e s1e    
MP4// MP2/6-31G*     s1e    
Coupled Cluster CCSD// B3LYP/6-31G* s1e        
CCSD(T)// B3LYP/6-31G* s1e   s1e    
CCSD(T)//B3LYP/6-31G(2df,p)     s1e    
CCSD// MP2FC/6-31G*       s1e s2e
CCSD(T)// MP2FC/6-31G*       s1e 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.