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Completed calculations for BeOH (beryllium monohydroxide)

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 c2o
PM3 c1ov c2o
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e c2e
G3MP2 c1e
G4 c1e c2e
CBS-Q c1e

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 c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1o c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov c2o
ROHF   c1ov c2ov c1ov c2ov c2ov c1ov c2o c1ov c1ov c2ov c1ov c1ov   c1ov c1ov c1o c2o c1ov c1ov c1ov c1ov c1ov   c1ov c1ov
density functional LSDA c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o   c2ov c1o c2o c1ov c2o   c1ov c2o c2o   c1ov    
BLYP c2ov c1ov c1ov c2ov c1o c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2ov c1o c2o c1ov c2o   c1ov c1ov c2o     c1ov c1ov
B1B95 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o   c1ov c2o c1ov c2o   c1ov c1ov  
B3LYP c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2ov c1o c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov
B3LYPultrafine   c1ov c2ov     c1ov c2o c1ov c2o c1ov c2ov c1ov c2o   c1ov c1ov c2ov c1o c2o c1ov c2o   c1ov c2o c1ov c2o     c1ov c1ov
B3PW91 c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2ov c1o c2o c1ov c2o   c1ov c1ov     c1ov c1ov
mPW1PW91 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2ov c1o c2o c1ov c2o   c1ov c2o c1ov c2o   c1ov c1ov c1ov
M06-2X c2ov c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2o c2ov c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c2ov c1o c2o c1ov c2o   c1ov c2o c1ov c2o     c1ov c1o
PBEPBE c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2ov c1o c2o c1ov c2o   c1ov c2o c1ov c2o   c1ov c1ov c1ov
PBEPBEultrafine   c1ov c2ov     c1ov c2o c1ov c2o c1ov c2ov c1ov c2o   c1ov c1ov c1ov c2ov c1o c2o c1ov c2o   c1ov c2o c1ov c2o     c1ov c1ov
PBE1PBE c1dnf c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1o c2o c1ov c2o   c1ov c2o c1ov c2o     c1ov c1ov
HSEh1PBE c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1o c2o c1ov c2o   c1ov c2o c1ov c2o     c1ov c1ov
TPSSh   c2ov c2ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c1ov c1ov c1ov c2ov c1o c2o c1ov c2o c1ov c1ov c2o c1ov c2o c1ov   c1ov c1ov
wB97X-D c1ov   c1ov c2ov   c1ov c2o c1ov c1ov c2ov c1ov c1ov c2o c1ov c1ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c1ov c1ov c2o c1ov   c1ov c1ov
B97D3   c1o c2ov     c1ov c2o c1ov c1ov c2ov c1ov c1ov c2o c1ov c1ov c2o c2ov c1ov c1ov c2o c1ov c1ov c1ov c2o c1ov   c1ov c1ov c2o
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 c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c1ov c2o c1ov c2o c1ov c1o c2o c1o c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c1ov
MP2=FULL c1ov c2ov c1ov c2ov c2ov c2ov c1ov c2ov c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1o c2o c1ov c2o c1ov c2o c1ov c2o c2ov c1ov c2o   c1ov c1ov
PMP2         c1o   c1o                            
ROMP2 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c1ov   c1ov       c1ov c1ov
MP3         c1ov c2o   c1ov c2o       c1ov c1ov c2o c1o c2o c1ov c2o           c1ov c1ov
MP3=FULL         c1ov c2ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c2o c1o c2o c1ov c2o   c1ov         c1ov
MP4   c1ov c2ov     c1ov c2o     c1ov c1ov c2o   c1ov c1ov c2o c1o c2o c1ov c2o   c1ov c2o c1ov c2o     c1ov c1ov
MP4=FULL   c1ov c2ov     c1ov c2ov       c1ov c2o   c1ov   c1o c2o c1ov c2o   c1ov c2o c1ov c2ov       c1ov
B2PLYP c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1o c2o c1ov c2o   c1ov c2o c1ov c2o     c1ov c1ov
B2PLYP=FULL c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1o c2o c1ov c2o   c1ov c2o c1ov c2o     c1ov c1ov
B2PLYP=FULLultrafine   c1ov c1ov   c1ov c2o c1ov   c1ov c1ov c1ov c1ov c1ov c1ov c2o c1ov c2o   c1ov c1ov c2o     c1ov c1ov
Configuration interaction CID   c2ov c2ov c2ov c1ov c2o     c1ov c2o     c1ov   c1ov c1ov           c1ov c1ov
CISD   c1ov c2ov c2ov c2ov c1ov c2o c1o   c1ov c2o     c1ov   c1ov c1ov           c1ov c1ov
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   c1ov c2ov c2ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1o c2o c1ov c2o   c1ov c2o c1ov c2o   c1ov c1ov c1ov
QCISD(T)         c1ov c2o     c1ov     c1ov c1ov c2o c1o c2o c1ov c2o   c1ov c2o c1ov c2o     c1ov c1ov
QCISD(T)=FULL         c1ov c2ov   c1ov c2ov       c1ov   c1o c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o   c1ov c1ov
QCISD(TQ)         c2o   c2o           c1o c2o c2o c2o c2o c2o c2o      
QCISD(TQ)=FULL         c2ov   c2ov             c2o c2o c2o c2ov        
Coupled Cluster CCD   c2ov c2ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c1ov c2o c1o c2o c1ov c2o   c1ov c2o c1ov c2o     c1ov c1ov
CCSD         c1ov c2o c1ov c1ov c1ov c1ov c1ov c2o c1ov c1ov c2o c1o c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o   c1ov c1ov
CCSD=FULL         c1ov c2ov         c1ov c2o c1ov c1ov c2o c1o c2o c1ov c2o c1ov c2o c1ov c2o c2ov c1o c2o   c1ov c1ov
CCSD(T)         c1ov c2o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2o c1o c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o   c1ov c1ov
CCSD(T)=FULL         c1ov c2ov           c1ov c1ov c2o c1o c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2o     c1ov
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 c1ov c2ov c1ov c2o c1ov c2ov c1ov c2o c1ov c2ov c1ov c2ov     c1ov c2o
ROHF                 c1ov
density functional BLYP                 c1ov
B1B95 c1ov c1ov             c1ov
B3LYP c1ov c2ov c1ov c2o c1ov c2ov c1ov c2o c1ov c2ov c1ov c2ov     c1ov c2o
B3LYPultrafine                 c1ov
B3PW91                 c1ov
mPW1PW91                 c1ov
M06-2X                 c1ov
PBEPBE                 c1ov c2o
PBEPBEultrafine                 c1ov
PBE1PBE                 c1ov
HSEh1PBE                 c1ov
TPSSh                 c1ov
wB97X-D c1ov c1ov   c1ov         c1ov
B97D3                 c1ov
Moller Plesset perturbation MP2 c1ov c2ov c1ov c2o c1ov c2ov c1ov c2o c1ov c2ov c1ov c2ov     c1ov c2o
MP2=FULL                 c1ov
ROMP2                 c1ov
MP3                 c1ov
MP3=FULL                 c1ov
MP4                 c1ov
MP4=FULL                 c1ov
B2PLYP                 c1ov
B2PLYP=FULL                 c1ov
B2PLYP=FULLultrafine                 c1ov
Configuration interaction CID                 c1ov
CISD                 c1ov
Quadratic configuration interaction QCISD                 c1ov
QCISD(T)                 c1ov
QCISD(T)=FULL                 c1ov
Coupled Cluster CCD                 c1ov
CCSD                 c1ov
CCSD=FULL                 c1ov
CCSD(T)                 c1ov
CCSD(T)=FULL                 c1ov

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* c1e   c1e     c1e
MP2FC// B3LYP/6-31G* c1e c1e c1e     c1e
MP2FC// MP2FC/6-31G* c1e   c1e c1e c1e c1e
MP4// HF/6-31G* c1e   c1e     c1e
MP4// B3LYP/6-31G*   c1e c1e     c1e
MP4// MP2/6-31G* c1e   c1e     c1e
Coupled Cluster CCSD// HF/6-31G* c1e          
CCSD(T)// HF/6-31G* c1e          
CCSD// B3LYP/6-31G* c1e          
CCSD(T)// B3LYP/6-31G* c1e   c1e      
CCSD(T)//B3LYP/6-31G(2df,p)     c1e     c1e
CCSD// MP2FC/6-31G* c1e     c1e c1e  
CCSD(T)// MP2FC/6-31G* c1e     c1e c1e  
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.