National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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

NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.F.2.

Completed calculations for ScH3 (Scandium trihydride)

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 G1 c1e c2e
G2MP2 c1e c2e
G2 c1e c2e
CBS-Q c1e c2e

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