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IV.A.4. (XIV.F.)

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

Isomers of C3H3NO

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
G3MP2 95.2 a
0.0 b
CBS-Q 95.3 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
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
  115.3 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
118.4 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
116.0 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
    91.4 a
0.0 b
91.7 a
0.0 b
89.7 a
0.0 b
  91.7 a
0.0 b
SVWN   83.3 a
0.0 b
    90.0 a
0.0 b
  90.9 a
0.0 b
                   
BLYP 26.3 a
0.0 b
67.9 a
0.0 b
67.9 a
0.0 b
63.7 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
    81.1 a
0.0 b
82.6 a
0.0 b
80.1 a
0.0 b
  82.6 a
0.0 b
B1B95 38.2 a
0.0 b
83.6 a
0.0 b
83.6 a
0.0 b
79.1 a
0.0 b
95.6 a
0.0 b
94.4 a
0.0 b
95.4 a
0.0 b
98.2 a
0.0 b
98.4 a
0.0 b
95.3 a
0.0 b
    95.3 a
0.0 b
97.0 a
0.0 b
94.8 a
0.0 b
  97.0 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
94.9 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
  92.9 a
0.0 b
B3LYPultrafine         90.7 a
0.0 b
  92.1 a
0.0 b
            92.9 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
90.6 a
0.0 b
  92.9 a
0.0 b
mPW1PW91 37.1 a
0.0 b
83.3 a
0.0 b
83.3 a
0.0 b
78.5 a
0.0 b
93.2 a
0.0 b
93.2 a
0.0 b
94.3 a
0.0 b
96.9 a
0.0 b
97.1 a
0.0 b
94.0 a
0.0 b
    94.1 a
0.0 b
94.6 a
0.0 b
92.4 a
0.0 b
  94.6 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
85.7 a
0.0 b
  83.0 a
0.0 b
83.7 a
0.0 b
81.3 a
0.0 b
  83.7 a
0.0 b
PBEPBEultrafine         81.7 a
0.0 b
                       
PBE1PBE         92.7 a
0.0 b
                       
HSEh1PBE         120.7 a
0.0 b
                       
TPSSh             87.9 a
0.0 b
                   
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
     
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
        98.0 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         105.6 a
0.0 b
                       
CISD         105.0 a
0.0 b
                       
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
               

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 B1B95 85.4 a
0.0 b
104.8 a
0.0 b
       
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

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* 97.3 a
0.0 b
98.6 a
0.0 b
    98.6 a
0.0 b
MP2FC// B3LYP/6-31G* 97.1 a
0.0 b
       
MP2FC// MP2FC/6-31G* 96.9 a
0.0 b
97.1 a
0.0 b
93.3 a
0.0 b
96.3 a
0.0 b
97.1 a
0.0 b
MP4// HF/6-31G* 98.0 a
0.0 b
       
Coupled Cluster CCSD// HF/6-31G* 98.6 a
0.0 b
101.1 a
0.0 b
    101.1 a
0.0 b
CCSD(T)// HF/6-31G* 95.0 a
0.0 b
96.8 a
0.0 b
    96.8 a
0.0 b
CCSD(T)//B3LYP/6-31G(2df,p)   95.6 a
0.0 b
    95.6 a
0.0 b
CCSD// MP2FC/6-31G* 99.8 a
0.0 b
101.5 a
0.0 b
  101.0 a
0.0 b
101.5 a
0.0 b
CCSD(T)// MP2FC/6-31G* 95.2 a
0.0 b
96.0 a
0.0 b
  95.3 a
0.0 b
96.0 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 III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.