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

G3MP2  95.2 a 0.0 b 

CBSQ  95.3 a 0.0 b 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(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 

M062X  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 
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  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 
ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  97.3 a 0.0 b 
98.6 a 0.0 b 
98.6 a 0.0 b 

MP2FC// B3LYP/631G*  97.1 a 0.0 b 

MP2FC// MP2FC/631G*  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/631G*  98.0 a 0.0 b 

Coupled Cluster  CCSD// HF/631G*  98.6 a 0.0 b 
101.1 a 0.0 b 
101.1 a 0.0 b 

CCSD(T)// HF/631G*  95.0 a 0.0 b 
96.8 a 0.0 b 
96.8 a 0.0 b 

CCSD(T)//B3LYP/631G(2df,p)  95.6 a 0.0 b 
95.6 a 0.0 b 

CCSD// MP2FC/631G*  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/631G*  95.2 a 0.0 b 
96.0 a 0.0 b 
95.3 a 0.0 b 
96.0 a 0.0 b 
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.