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 HOCH2CH2NH2 (monoethanolamine)

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 c3ov
PM3 c3ov
composite G1 c3e
G2MP2 c3e
G2 c3e
G3 c3e
G3B3 c3e
G4 c3e
CBS-Q c3e

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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov
density functional LSDA c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov
SVWN   c3ov     c3ov c3ov c3ov c3ov c3ov c3ov   c3ov c3ov c3ov c3ov
BLYP c3ov c3ov c3ov c3ov c1ov c2ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov    
B1B95 c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov
B3LYP c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov
B3LYPultrafine         c3ov           c3ov c3ov c3ov c3ov c3ov
B3PW91 c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov    
mPW1PW91 c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov
M06-2X c3ov c3ov c1ov c2ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov
PBEPBE c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov
PBEPBEultrafine         c3ov           c3ov c3ov c3ov c3ov c3ov
PBE1PBE c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov
HSEh1PBE c3ov c3ov c3ov c3ov c3ov c3ov c3o c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov
TPSSh   c3ov c3ov c3ov c3ov c3ov c3ov c3ov   c1ov c2ov c3ov c3ov c3ov c3ov c3ov
wB97X-D     c1ov c2ov c3ov   c1ov c2ov c3ov   c1ov c2ov c3ov   c1ov c2ov c3ov   c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2ov c3ov   c1ov c2ov c3ov
B97D3   c1ov c2ov c3ov     c1ov c2ov c3ov   c1o c2o c3o   c1ov c2ov c3ov           c1ov c2ov c3ov
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 c3ov c3ov c3ov c3ov c1ov c2ov c3ov c3ov c3ov c1ov c2ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov
MP2=FULL c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov
MP3         c3ov   c3ov       c3ov c3ov c3ov    
MP3=FULL         c3ov   c3ov       c3ov c3ov c3ov    
MP4   c3ov     c3ov       c3ov   c3ov c3ov c3o c3o  
MP4=FULL   c3ov     c3ov       c3ov     c3ov c3o c3ov c3o
B2PLYP c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov
B2PLYP=FULL c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov
Configuration interaction CID   c3ov c3ov c3ov c3ov     c3ov              
CISD   c3ov c3ov c3ov c3ov     c3ov              
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3o c3ov c3ov c3ov
QCISD(T)         c3ov           c3ov c3ov c3o c3ov c3o
Coupled Cluster CCD   c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3ov c3o
CCSD         c3ov           c3ov c3ov c3ov c3ov c3o
CCSD=FULL         c3ov           c3ov c3ov c3ov c3ov c3o
CCSD(T)         c3ov           c3ov c3ov c3o c3ov c3o
CCSD(T)=FULL         c3ov           c3ov c3ov c3o c3ov c3o
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c3ov c3ov c3ov c3ov c3ov c3ov
density functional B3LYP c3ov c3ov c3ov c3ov c3ov c3ov
Moller Plesset perturbation MP2 c3ov c3ov c3ov c3ov c3ov c3ov
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.