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Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of C3H8N2O

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a NH(CH3)CONH(CH3) 96311 Urea, N,N'-dimethyl-   sketch of Urea, N,N'-dimethyl-
b N(CH3)2CONH2 598947 Urea, N,N-dimethyl-   sketch of Urea, N,N-dimethyl-
c NH2CONHC2H5 625525 Urea, ethyl-   sketch of Urea, ethyl-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 0.0 a
-0.3 b
-22.4 c
G2MP2 0.0 a
0.5 b
-23.2 c
G2 0.0 a
0.6 b
-23.4 c
G3 0.0 a
0.3 b
-24.4 c
G3B3 0.0 a
1.4 b
-24.1 c
G3MP2
NC
NC

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 0.0 a
6.0 b
-2.5 c
0.0 a
8.1 b
-11.4 c
0.0 a
8.1 b
-11.4 c
0.0 a
8.2 b
-26.5 c
0.0 a
11.1 b
-14.9 c
0.0 a
10.6 b
-21.1 c
0.0 a
-24.5 c
0.0 a
9.5 b
-18.6 c
0.0 a
10.5 b
-22.0 c
0.0 a
10.3 b
-19.4 c

NC
NC
0.0 a
10.4 b
-24.1 c
0.0 a
10.7 b
-19.8 c
0.0 a
10.2 b
-23.6 c
0.0 a
10.4 b
-26.1 c
0.0 a
10.9 b
-24.0 c

NC
NC
density functional LSDA 0.0 a
0.5 b
7.0 c
0.0 a
2.4 b
-3.5 c
0.0 a
2.4 b
-3.5 c
0.0 a
-0.7 b
-18.4 c
0.0 a
-3.1 b
-12.0 c
0.0 a
-2.5 b
-16.7 c
0.0 a
-3.2 b
-24.6 c
0.0 a
-3.8 b
-18.8 c
0.0 a
-2.3 b
-20.9 c
0.0 a
-3.0 b
-14.9 c
    0.0 a
-2.7 b
-16.7 c
0.0 a
-3.1 b
-23.8 c
0.0 a
-4.2 b
-26.7 c
 
NC
NC
SVWN   0.0 a
2.4 b
-3.5 c
    0.0 a
-3.1 b
-12.0 c
  0.0 a
-3.2 b
-24.6 c
       
NC
NC
         
BLYP 0.0 a
3.9 b
4.1 c
0.0 a
8.4 b
-1.2 c
  0.0 a
5.3 b
-17.9 c
0.0 a
3.6 b
-10.9 c
0.0 a
3.9 b
-15.9 c
0.0 a
4.4 b
-23.6 c
  0.0 a
4.1 b
-19.7 c
0.0 a
2.7 b
-15.0 c
    0.0 a
3.3 b
-17.6 c
0.0 a
3.8 b
-22.3 c
0.0 a
2.8 b
-26.8 c
 
NC
NC
B1B95 0.0 a
0.7 b
-1.4 c
0.0 a
-5.7 b
-19.0 c
0.0 a
-5.7 b
-19.0 c
0.0 a
-9.6 b
-35.6 c
0.0 a
2.0 b
-14.8 c
0.0 a
-46.5 b
-68.6 c
0.0 a
-10.0 b
-37.5 c
0.0 a
-11.5 b
-31.8 c
0.0 a
-9.3 b
-33.8 c
0.0 a
-8.6 b
-28.5 c
    0.0 a
-7.9 b
-29.6 c
0.0 a
1.4 b
-25.1 c
0.0 a
0.5 b
-29.3 c
 
NC
NC
B3LYP 0.0 a
4.0 b
2.3 c
0.0 a
7.7 b
-5.4 c
0.0 a
7.7 b
-5.5 c
0.0 a
5.3 b
-20.6 c
0.0 a
4.4 b
-12.6 c
0.0 a
4.6 b
-17.9 c
0.0 a
4.2 b
-24.6 c
0.0 a
3.4 b
-18.5 c
0.0 a
4.2 b
-21.4 c
0.0 a
3.7 b
-16.8 c

NC
NC
0.0 a
5.0 b
-24.7 c
0.0 a
4.0 b
-19.0 c
0.0 a
4.1 b
-23.7 c
0.0 a
3.3 b
-27.6 c
0.0 a
4.3 b
-25.3 c

NC
NC
B3LYPultrafine         0.0 a
4.4 b
-12.7 c
                    0.0 a
4.5 b
-25.2 c
 
B3PW91 0.0 a
4.5 b
-0.3 c
0.0 a
6.4 b
-10.1 c
0.0 a
6.4 b
-10.1 c
0.0 a
4.9 b
-22.7 c
0.0 a
4.0 b
-15.2 c
0.0 a
4.2 b
-20.4 c
0.0 a
3.4 b
-26.3 c
0.0 a
2.7 b
-20.5 c
0.0 a
3.7 b
-23.3 c
0.0 a
3.4 b
-19.2 c
    0.0 a
3.6 b
-20.3 c
0.0 a
3.2 b
-25.5 c
0.0 a
2.6 b
-28.5 c
 
NC
NC
mPW1PW91 0.0 a
4.0 b
-0.7 c
0.0 a
11.6 b
-4.5 c
0.0 a
5.8 b
-10.4 c
0.0 a
4.4 b
-23.3 c
0.0 a
9.0 b
-10.1 c
0.0 a
9.2 b
-15.3 c
0.0 a
8.2 b
-21.5 c
0.0 a
7.5 b
-15.4 c
0.0 a
3.1 b
-23.7 c
0.0 a
3.0 b
-19.6 c
    0.0 a
8.8 b
-14.9 c
0.0 a
2.6 b
-26.1 c
0.0 a
2.1 b
-29.0 c
 
NC
NC
M06-2X         0.0 a
0.7 b
-13.6 c
                       
PBEPBE 0.0 a
2.3 b
-1.1 c
0.0 a
5.5 b
-6.0 c
0.0 a
5.5 b
-6.0 c
0.0 a
3.4 b
-20.8 c
0.0 a
1.4 b
-14.1 c
0.0 a
1.5 b
-19.3 c
0.0 a
0.9 b
-26.7 c
0.0 a
0.6 b
-19.8 c
0.0 a
1.3 b
-22.7 c
0.0 a
0.8 b
-18.2 c

NC
NC
  0.0 a
1.0 b
-19.8 c
0.0 a
0.8 b
-25.4 c
0.0 a
0.0 b
-29.2 c
 
NC
NC
PBEPBEultrafine         0.0 a
1.4 b
-14.2 c
                       
PBE1PBE         0.0 a
2.8 b
-16.1 c
                       
HSEh1PBE   0.0 a
5.2 b
-10.0 c
    0.0 a
2.6 b
-15.8 c
  0.0 a
2.0 b
-27.2 c
            0.0 a
1.7 b
-26.5 c
     
TPSSh         0.0 a
3.5 b
-8.7 c
  0.0 a
2.9 b
-19.6 c
    0.0 a
2.7 b
-12.3 c
      0.0 a
2.6 b
-18.8 c
     
wB97X-D     0.0 a
2.6 b
-15.6 c
  0.0 a
1.3 b
-17.7 c
  0.0 a
1.3 b
-28.6 c
  0.0 a
0.6 b
-25.9 c
    0.0 a
1.6 b
-29.5 c
0.0 a
1.3 b
-28.6 c
0.0 a
0.3 b
-27.5 c
  0.0 a
0.7 b
-28.9 c
 
B97D3   0.0 a
2.5 b
-10.1 c
    0.0 a
0.1 b
-15.0 c
      0.0 a
-0.5 b
-23.4 c
            0.0 a
-0.6 b
-27.2 c
 
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
Moller Plesset perturbation MP2 0.0 a
0.5 b
-2.2 c
0.0 a
1.9 b
-12.8 c
0.0 a
1.9 b
-12.8 c
0.0 a
0.5 b
-28.2 c
0.0 a
0.8 b
-18.8 c
0.0 a
0.8 b
-22.6 c
  0.0 a
-0.2 b
-24.7 c
0.0 a
-0.1 b
-27.5 c
0.0 a
-2.1 b
-22.7 c
  0.0 a
-0.9 b
-27.2 c
0.0 a
-0.6 b
-25.2 c
       
MP2=FULL         0.0 a
1.3 b
-18.6 c
    0.0 a
-0.7 b
-24.9 c
0.0 a
-0.2 b
-27.7 c
               
MP3         0.0 a
4.3 b
-19.6 c
                       
MP3=FULL         0.0 a
4.1 b
-19.4 c
  0.0 a
3.2 b
-25.9 c
                   
B2PLYP         0.0 a
3.1 b
-14.7 c
                0.0 a
1.6 b
-25.3 c
     
B2PLYP=FULLultrafine         0.0 a
7.8 b
-13.9 c
                       
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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.0 a
9.5 b
-25.2 c
0.0 a
9.9 b
-15.9 c
0.0 a
7.5 b
-29.6 c
0.0 a
9.2 b
-19.6 c
0.0 a
7.7 b
-29.8 c
0.0 a
7.6 b
-30.1 c
density functional B1B95
NC
NC

NC
NC
       
B3LYP 0.0 a
3.6 b
-22.9 c
0.0 a
3.8 b
-16.6 c
0.0 a
2.6 b
-25.6 c
0.0 a
2.1 b
-19.5 c
0.0 a
2.4 b
-26.1 c
0.0 a
2.4 b
-26.1 c
Moller Plesset perturbation MP2 0.0 a
-1.3 b
-31.2 c
0.0 a
-1.3 b
-22.6 c
0.0 a
-2.5 b
-32.6 c
0.0 a
-2.7 b
-25.3 c
0.0 a
-2.9 b
-33.5 c
0.0 a
-3.0 b
-33.7 c

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*
NC
NC

NC
NC
   
NC
NC
MP2FC// B3LYP/6-31G*
NC
NC
       
MP2FC// MP2FC/6-31G*    
NC
NC

NC
NC
 
Coupled Cluster CCSD// MP2FC/6-31G*      
NC
NC
 
CCSD(T)// MP2FC/6-31G*      
NC
NC
 
NC = not calculated
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.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.