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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 c2o
PM3 c2ov
composite G1 c1e c2e
G2MP2 c1e c2e
G2 c1e c2e
G3 c1e c2e
G3B3 c1e c2e
G3MP2 c1e
G4 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov
density functional LSDA c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o   c1ov c2o c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov
SVWN   c1ov c2ov     c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o     c1ov c2ov c1ov c2o c1ov c2o c1ov c2o  
BLYP c1ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov c1ov c2ov c1ov   c1ov
B1B95 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov   c1ov c2o c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov
B3LYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c1ov c2o c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov c1ov
B3LYPultrafine         c1ov c2ov             c1ov c2o c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov  
B3PW91 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov   c1ov c2o c1ov c2ov c1ov c2ov c1ov   c1ov
mPW1PW91 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov   c1ov c2o c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov c1ov
M06-2X c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov c1ov c2ov   c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
PBEPBE c1ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov
PBEPBEultrafine         c1ov c2ov             c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
PBE1PBE c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov   c1ov c2o c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov  
HSEh1PBE c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov   c1ov c2o c1ov c2ov c1ov c2ov c1ov c2o c1ov c2o  
TPSSh   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov       c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
Moller Plesset perturbation MP2 c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov
MP2=FULL c1ov c2ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov 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 c2o     c1ov c2ov       c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
MP4=FULL   c1ov c2o     c1ov       c1ov c2ov       c1ov c2ov c1ov c2ov c1ov c2ov c1o c2o  
B2PLYP=FULLultrafine         c1ov                        
Configuration interaction CID   c1ov c2o c1ov c2o c1ov c2o c1ov c2ov     c1ov c2ov                  
CISD c1ov c1ov c2o c1ov c2o c1ov c2o c1ov c2ov     c1ov c2ov                  
Quadratic configuration interaction QCISD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c2ov c1ov c2o  
QCISD(T)         c1ov c2ov             c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o  
Coupled Cluster CCD   c1ov c2o c1ov c2o c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
CCSD         c1ov             c1ov c1ov c1ov c1ov c2ov c1ov c2o  
CCSD=FULL         c1ov c2ov             c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2ov  
CCSD(T)         c1ov c2ov             c2ov c2ov c1ov c2ov c1ov c2ov c1o c2o  
CCSD(T)=FULL         c2ov             c1o c2o c1o c2ov c1ov c2ov c1ov c2ov c1o c2o  

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

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.