National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.F.2.

Completed calculations for BeOH (beryllium hydroxide)

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 c1o c2o
PM3 c2o
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e c2e
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
hartree fock HF c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c2o c1ov c2o c1ov c1ov c2o c1o c2o c1ov c2o c2o c2o c2o c2o c1ov
ROHF   c1ov c2ov c1ov c2ov c2ov c1ov c2o c1ov c1ov c2ov c1ov         c1o c2o            
density functional LSDA c1ov c2ov c2ov c2ov c1ov c2ov c1ov c2o c2o c2ov c1ov c2o c2o c2o   c2ov c1o c2o c2o   c2o c2o   c1ov
SVWN   c1ov c2ov     c1ov c2o c2o c1ov c2ov c2o c2o c2o   c1ov c1o c2o c2o   c2o c2o    
BLYP c2ov c1ov c1ov c2ov c1o c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c2o c2o   c2ov c1o c2o c2o     c2o    
B1B95 c2ov c2ov c2ov c2ov c2o c2o c2o c2o c2o c2o   c2ov c1ov c2o c2o   c2o c2o   c1ov
B3LYP c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c2o c1ov c2o   c2ov c1o c2o c2o c2o c2o c2o c2o c1ov
B3LYPultrafine   c2ov     c2o c2o c2ov c2o       c2ov c1o c2o c1ov c2o   c2o c1ov c2o    
B3PW91 c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c2o c1ov c2o   c2ov c1o c2o c2o          
mPW1PW91 c2ov c1ov c2ov c2ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c2o c2o   c2ov c1o c2o c1ov c2o   c2o c2o   c1ov
M06-2X c2ov c2ov c1ov c2ov c2ov c1ov c2ov c2o c2ov c2o c2ov c2o   c2ov c1o c2o c2o   c2o c2o    
PBEPBE c2ov c2ov c2ov c2ov c2o c2o c2ov c2o c2o c2o   c2ov c1o c2o c2o   c2o c2o   c1ov
PBEPBEultrafine   c2ov     c1ov c2o c2o c2ov c2o       c2ov c1o c2o c2o   c2o c2o    
PBE1PBE c2ov c2ov c2ov c2ov c1ov c2o c2o c2ov c2o c2o c2o   c2ov c1o c2o c2o   c2o c2o    
HSEh1PBE c2ov c1o c2ov c2ov c2ov c1ov c2o c2o c1ov c2ov c2o c2o c2o   c2ov c1o c2o c1ov c2o   c2o c2o    
TPSSh   c2ov c2ov c2ov c1ov c2o c2o c1ov c2ov c2o   c1ov   c2ov c1o c2o c1ov c2o   c2o c2o    
wB97X-D     c1ov c2ov   c1ov c2o   c1ov c2ov   c1ov c2o     c1ov c2ov c1ov c2ov c1ov c2o     c1ov c2o    
B97D3   c1o c2ov     c1ov c2o   c1o c2o   c1ov c2o               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
Moller Plesset perturbation MP2 c2ov c2ov c1ov c2ov c1o c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2o c1ov c2o   c1o c2o c1o c2o c2o c2o c2o c2o c2o c1ov
MP2=FULL c2ov c1ov c2ov c2ov c2ov c1ov c2ov c1ov c2o c1ov c2ov c1ov c2o c2o c2o   c2o c1o c2o c2o c2o c1ov c2o c2ov c2o  
PMP2         c1o   c1o                        
MP3         c2o   c1o c2o         c2o c1o c2o c2o          
MP3=FULL         c1ov c2ov   c1ov c2ov         c2o c1o c2o c2o          
MP4   c2ov     c1ov c2o     c1ov c2o     c2o c1o c2o c1ov c2o   c2o c2o    
MP4=FULL   c2ov     c2ov       c2o       c1o c2o c2o   c2o c2ov    
B2PLYP c2ov c2ov c2ov c2ov c1ov c2o c2o c2ov c2o c2o c2o   c2o c1o c2o c1ov c2o   c2o c2o    
B2PLYP=FULL c2ov c2ov c2ov c2ov c2o c2o c2ov c2o c2o c2o   c2o c1o c2o c2o   c2o c2o    
B2PLYP=FULLultrafine         c1ov                            
Configuration interaction CID   c2ov c2ov c2ov c1ov c2o     c1ov c2o                      
CISD   c1ov c2ov c2ov c2ov c1ov c2o c1o   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
Quadratic configuration interaction QCISD   c1ov c2ov c2ov c2ov c1ov c2o c1o c2o c1ov c2o c1ov c2o c1ov c2o c2o   c2o c1o c2o c2o   c2o c2o   c1ov
QCISD(T)         c1ov c2o     c1ov       c2o c1o c2o c2o   c2o c2o    
QCISD(T)=FULL         c2ov   c2ov           c2o c2o c2o c2o c2ov c2o  
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 c2o c2o c1ov c2o c2o c2o   c2o c1o c2o c2o   c2o c2o    
CCSD         c1ov c2o     c1ov   c2o   c2o c1o c2o c2o c2o c2o c2o c2o  
CCSD=FULL         c2ov         c2o   c2o c1o c2o c2o c2o c2o c2ov c2o  
CCSD(T)         c1ov c2o c1ov   c1ov       c2o c1o c2o c2o c2o c2o c2o c2o  
CCSD(T)=FULL         c2ov             c2o c1o c2o c2o c2o c2o c2ov 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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c2ov c1ov c2o c1ov c2ov c1ov c2o c1ov c2ov c1ov c2ov
density functional B1B95   c1ov        
B3LYP c1ov c2ov c1ov c2o c1ov c2ov c1ov c2o c1ov c2ov c1ov c2ov
Moller Plesset perturbation MP2 c1ov c2ov c1ov c2o c1ov c2ov c1ov c2o c1ov c2ov c1ov c2ov

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
MP4// B3LYP/6-31G*           c1e
MP4// MP2/6-31G* 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      
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.