Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology  
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index  Species  CAS number  Name  Relative experimental enthalpy (kJ mol^{1})  sketch 

a  C_{3}H_{3}NO  288142  Isoxazole  94.2  
b  C_{3}H_{3}NO  288426  Oxazole  0.0 
composite  G3  95.4 a 0.0 b 

G3B3  95.0 a 0.0 b 

CBSQ  95.5 a 0.0 b 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  

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 
116.6 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  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 
93.4 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 

M062X  94.6 a 0.0 b 
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 
84.2 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 

wB97XD  84.6 a 0.0 b 
94.3 a 0.0 b 
95.4 a 0.0 b 
97.8 a 0.0 b 
96.4 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 
84.0 a 0.0 b 
86.4 a 0.0 b 
86.6 a 0.0 b 
84.4 a 0.0 b 
84.7 a 0.0 b 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  
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 
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 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  
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 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ 
daugccpVDZ  daugccpVTZ  daugccpVQZ  Sadlej_pVTZ  CEP31G  CEP31G*  CEP121G  CEP121G*  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 