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

Isomers of C3H3NO

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C3H3NO 288142 Isoxazole 94.2 sketch of Isoxazole
b C3H3NO 288426 Oxazole 0.0 sketch of Oxazole
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G3 95.4 a
0.0 b
G3B3 95.0 a
0.0 b
CBS-Q 95.5 a
0.0 b

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 54.1 a
0.0 b
104.1 a
0.0 b
104.1 a
0.0 b
98.4 a
0.0 b
115.1 a
0.0 b
115.3 a
0.0 b
116.1 a
0.0 b
116.4 a
0.0 b
117.0 a
0.0 b
115.6 a
0.0 b
116.0 a
0.0 b
115.3 a
0.0 b
116.0 a
0.0 b
113.5 a
0.0 b
116.6 a
0.0 b
density functional LSDA 35.0 a
0.0 b
83.3 a
0.0 b
83.3 a
0.0 b
78.3 a
0.0 b
90.0 a
0.0 b
89.9 a
0.0 b
90.9 a
0.0 b
94.8 a
0.0 b
94.9 a
0.0 b
90.7 a
0.0 b
  91.3 a
0.0 b
91.6 a
0.0 b
89.7 a
0.0 b
 
SVWN   83.3 a
0.0 b
    90.0 a
0.0 b
  90.9 a
0.0 b
      93.5 a
0.0 b
       
BLYP 26.3 a
0.0 b
67.9 a
0.0 b
67.9 a
0.0 b
63.8 a
0.0 b
80.1 a
0.0 b
80.1 a
0.0 b
81.7 a
0.0 b
84.0 a
0.0 b
84.1 a
0.0 b
82.1 a
0.0 b
  81.0 a
0.0 b
82.6 a
0.0 b
   
B1B95 32.4 a
0.0 b
70.4 a
0.0 b
70.4 a
0.0 b
63.5 a
0.0 b
95.6 a
0.0 b
70.3 a
0.0 b
83.2 a
0.0 b
85.6 a
0.0 b
85.8 a
0.0 b
84.1 a
0.0 b
  83.9 a
0.0 b
97.0 a
0.0 b
94.8 a
0.0 b
97.3 a
0.0 b
B3LYP 35.2 a
0.0 b
79.5 a
0.0 b
79.5 a
0.0 b
75.2 a
0.0 b
90.7 a
0.0 b
90.7 a
0.0 b
92.1 a
0.0 b
94.3 a
0.0 b
94.4 a
0.0 b
92.1 a
0.0 b
93.5 a
0.0 b
91.3 a
0.0 b
92.9 a
0.0 b
90.3 a
0.0 b
93.2 a
0.0 b
B3LYPultrafine         90.7 a
0.0 b
  92.1 a
0.0 b
          92.9 a
0.0 b
  93.1 a
0.0 b
B3PW91 35.4 a
0.0 b
80.9 a
0.0 b
80.9 a
0.0 b
76.5 a
0.0 b
91.3 a
0.0 b
91.4 a
0.0 b
92.4 a
0.0 b
95.2 a
0.0 b
95.4 a
0.0 b
92.3 a
0.0 b
  92.2 a
0.0 b
92.9 a
0.0 b
   
mPW1PW91 37.1 a
0.0 b
87.8 a
0.0 b
83.4 a
0.0 b
78.5 a
0.0 b
97.4 a
0.0 b
97.5 a
0.0 b
98.4 a
0.0 b
101.1 a
0.0 b
97.1 a
0.0 b
94.0 a
0.0 b
  98.4 a
0.0 b
94.6 a
0.0 b
92.3 a
0.0 b
 
M06-2X         102.8 a
0.0 b
                   
PBEPBE 27.8 a
0.0 b
71.1 a
0.0 b
71.2 a
0.0 b
66.5 a
0.0 b
81.8 a
0.0 b
81.7 a
0.0 b
82.9 a
0.0 b
86.0 a
0.0 b
86.1 a
0.0 b
83.1 a
0.0 b
  83.0 a
0.0 b
83.7 a
0.0 b
81.2 a
0.0 b
 
PBEPBEultrafine         81.7 a
0.0 b
                   
PBE1PBE         92.7 a
0.0 b
                   
HSEh1PBE   83.0 a
0.0 b
    92.5 a
0.0 b
              94.0 a
0.0 b
   
TPSSh         86.6 a
0.0 b
  87.9 a
0.0 b
          88.2 a
0.0 b
   
wB97X-D     84.6 a
0.0 b
  94.3 a
0.0 b
  95.4 a
0.0 b
  97.8 a
0.0 b
  98.4 a
0.0 b
95.4 a
0.0 b
95.6 a
0.0 b
  96.0 a
0.0 b
B97D3   70.3 a
0.0 b
    82.7 a
0.0 b
      86.4 a
0.0 b
          84.7 a
0.0 b
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 39.8 a
0.0 b
77.3 a
0.0 b
77.3 a
0.0 b
71.7 a
0.0 b
93.9 a
0.0 b
93.9 a
0.0 b
  98.8 a
0.0 b
99.6 a
0.0 b
96.9 a
0.0 b
97.5 a
0.0 b
96.7 a
0.0 b
97.0 a
0.0 b
  96.4 a
0.0 b
MP2=FULL         94.6 a
0.0 b
94.6 a
0.0 b
94.8 a
0.0 b
99.1 a
0.0 b
99.9 a
0.0 b
      97.9 a
0.0 b
   
MP3         98.5 a
0.0 b
                   
MP3=FULL         99.2 a
0.0 b
  99.7 a
0.0 b
               
B2PLYP         91.6 a
0.0 b
              93.8 a
0.0 b
   
Configuration interaction CID         105.7 a
0.0 b
                   
CISD         105.0 a
0.0 b
                   
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   78.6 a
0.0 b
      95.7 a
0.0 b
96.2 a
0.0 b
  100.2 a
0.0 b
           
Coupled Cluster CCD         99.3 a
0.0 b
                   
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 97.1 a
0.0 b
119.0 a
0.0 b
93.6 a
0.0 b
115.4 a
0.0 b
93.3 a
0.0 b
93.2 a
0.0 b
density functional B3LYP 76.6 a
0.0 b
96.3 a
0.0 b
72.4 a
0.0 b
92.0 a
0.0 b
74.3 a
0.0 b
74.4 a
0.0 b
Moller Plesset perturbation MP2 70.8 a
0.0 b
98.5 a
0.0 b
67.6 a
0.0 b
94.0 a
0.0 b
68.1 a
0.0 b
67.8 a
0.0 b
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.