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 NH2CONH2 (Urea)

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 c3o
PM3 c1ov c2ov c3o
composite G1 c1e c2e c3e
G2MP2 c1e c2e c3e
G2 c1e c2e c3e
G3 c1e c2e c3e
G3B3 c1e c2e c3e
G3MP2 c1e
G4 c1e c2e c3e
CBS-Q c1e c2e 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) 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 c3o c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o c3o c1ov c2ov c3o c1ov c2o c3o c3o c1ov
density functional LSDA c1ov c2ov c3o c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o   c1ov c2o c3o c1ov c2ov c3o c1ov c2o c3o   c1ov c2o c3o c1ov c2o c3o   c1ov
SVWN   c1ov c2ov c3ov     c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o   c1ov c1ov c2ov c3o c1ov c2o c3o   c1ov c2o c3o c1ov c2o c3o    
BLYP c1ov c2ov c3o c1ov c2o c3o c1ov c2o c3o c1ov c2ov c3ov c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c3o c3o   c1ov
B1B95 c1ov c2ov c3o c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2ov c3o c1ov c2ov c3o c1ov c2o c3o c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2o c3o c1ov c2o c3o   c1ov
B3LYP c1ov c2ov c3o c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2ov c3o c1ov c2ov c3o c1ov c2o c3o c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o c3o c1ov c2o c3o c2ov c3o c3o c1ov
B3LYPultrafine   c3ov     c1ov c2ov c3o c3o c3o c3o       c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2o c3o c1ov c2ov c3o    
B3PW91 c1ov c2ov c3o c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2ov c3o c1ov c2ov c3o c1ov c2o c3o c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c3o c1ov c3o   c1ov
mPW1PW91 c1ov c2ov c3o c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2ov c3o c1ov c2ov c3o c1ov c2o c3o c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2o c3o c1ov c2ov c3o   c1ov
M06-2X c1ov c2ov c3o c1ov c2ov c3ov c1ov c2o c3ov c1ov c2ov c3ov c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2ov c3o c1ov c2ov c3o    
PBEPBE c1ov c2ov c3o c1ov c2o c3o c1ov c2o c3o c1ov c2ov c3ov c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2ov c3o c1ov c2ov c3o   c1ov
PBEPBEultrafine   c3o     c1ov c2ov c3o c3o c3o c3o       c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2ov c3o c1ov c2ov c3o    
PBE1PBE c1ov c2ov c3o c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2ov c3o c1ov c2ov c3o c1ov c2o c3o c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2o c3o c1ov c2ov c3o    
HSEh1PBE c1ov c2ov c3o c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2ov c3o c1ov c2ov c3o c1o c2o c3o c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2o c3o c1ov c2o c3o    
TPSSh   c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2ov c3ov c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2ov   c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2ov c3o c1ov c2ov c3o    
wB97X-D c3o c3ov c1ov c2ov c3ov c3ov c1ov c2ov c3o c3o c1ov c2o c3o c3o c1ov c2o c3o c3o   c1ov c2o c3o c1ov c2o c3o c1ov c2ov c3o c3o c3o c1ov c2o c3o c3o  
B97D3   c1ov c2o     c1ov c2ov   c1o c2o   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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 c1ov c2ov c3o c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c3o c1ov c2ov c3o c1ov c2ov c3o c3o c1ov
MP2=FULL c1ov c2ov c3o c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c3o c1ov c2ov c3o c1ov c2ov c3o c3o  
MP3         c1ov c2ov c3o   c1ov c2ov c3o         c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o          
MP3=FULL   c3o c3o c3o c1ov c2ov c3o c3o c1ov c2ov c3o c3o c3o c3o   c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o   c3o c3o    
MP4   c1ov c2o c3o     c1ov c2ov c3o       c1ov c2ov c3o     c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2ov c3o c1ov c2ov c3o    
MP4=FULL   c1ov c2o c3o     c1ov c3o       c1ov c2ov c3o       c1ov c2ov c3o c1ov c2ov c3o   c1ov c2ov c3o c1o c2o c3o    
B2PLYP c3o c3o c3o c3ov c1ov c3o c3o c3o c3o c3o c1ov c3o   c3o c3o c1ov c3o   c3o c1ov c3o    
B2PLYP=FULL c3o c3o c3o c3ov c3o c3o c3o c3o c3o c3o   c3o c3o c3o   c3o c3o    
B2PLYP=FULLultrafine c3o c3o c3o c3ov c1ov c3o c3o c3o c3o c3o c3o   c3o c3o c3o   c3o c3o    
Configuration interaction CID   c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2ov c3o     c1ov c2ov c3o                      
CISD c1ov c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2ov c3o     c1ov c2ov c3o                      
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 c3o c1ov c3o c1ov c3o c1ov c3o c1ov c3o c1ov c3o c1ov c3o c1ov c3o c1ov c3o   c1ov c3o c1ov c3o c1ov c3o   c1ov c2ov c3o c1ov c2o c3o    
QCISD(T)         c1ov c2ov c3o     c3o       c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2ov c3o c1ov c2o c3o    
QCISD(T)=FULL         c3o   c3o           c3o c3o c3o c3o c3o    
QCISD(TQ)         c3o   c3o           c3o     c3o c3o    
QCISD(TQ)=FULL         c3o   c3o           c3o     c3o c3o    
Coupled Cluster CCD   c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2ov c3o c1ov c2ov c3o    
CCSD         c1ov c3o         c1ov c3o   c1ov c3o c1ov c3o c1ov c3o c3o c1ov c2ov c3o c1ov c2o c3o c3o  
CCSD=FULL         c1ov c2ov c3o         c1ov c3o   c1ov c2ov c3o c1ov c2ov c3o c1ov c2ov c3o   c1ov c2ov c3o c1ov c2ov c3o    
CCSD(T)         c1ov c2ov c3o c3o   c3o       c2ov c3o c2ov c3o c1ov c2ov c3o c3o c1ov c2ov c3o c1o c2o c3o c3o  
CCSD(T)=FULL         c2ov c3o             c1o c2o c3o c1o c2ov c3o c1ov c2ov c3o c3o c1ov c2ov c3o c1o c2o c3o    
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 c3ov c1ov c2ov c3o c1ov c2ov c3ov c1ov c2ov c3o c1ov c2ov c3ov c1ov c2ov c3ov
density functional B1B95 c1ov c1ov        
B3LYP c1ov c2ov c3ov c1ov c2ov c3o c1ov c2ov c3ov c1ov c2ov c3o c1ov c2ov c3ov c1ov c2ov c3ov
wB97X-D c3ov c3o c3ov c3o c3ov c3ov
Moller Plesset perturbation MP2 c1ov c2o c3o c1ov c2ov c3o c1ov c2o c3o c1ov c2ov c3o c1ov c2o c3o c1ov c2o c3o

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