IV.A.4. (XIV.F.) 
index  Species  CAS number  Name  Relative experimental enthalpy (kJ mol^{1})  sketch 

a  C_{5}H_{5}N  110861  Pyridine  
b  C_{5}H_{5}N  16955354  Bicyclo[1.1.0]butane1carbonitrile 
composite  G1  0.0 a 208.3 b 

G2MP2  0.0 a 202.0 b 

G2  0.0 a 201.9 b 

G3  0.0 a 205.3 b 

G3MP2  0.0 a 209.3 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  0.0 a 217.9 b 
0.0 a 258.2 b 
0.0 a 258.2 b 
0.0 a 283.9 b 
0.0 a 220.7 b 
0.0 a 227.0 b 
0.0 a 217.3 b 
0.0 a 218.2 b 
0.0 a 214.7 b 
0.0 a 219.6 b 
0.0 a 221.7 b 
0.0 a 224.6 b 
0.0 a 221.3 b 
0.0 a 226.2 b 
0.0 a 221.9 b 
0.0 a 221.3 b 

density functional  LSDA  0.0 a 264.3 b 
0.0 a 257.6 b 
0.0 a 257.6 b 
0.0 a 272.0 b 
0.0 a 234.7 b 
0.0 a 235.0 b 
0.0 a 235.5 b 
0.0 a 228.6 b 
0.0 a 229.5 b 
0.0 a 233.1 b 
0.0 a 238.8 b 
0.0 a 233.8 b 
0.0 a 238.0 b 
0.0 a 233.8 b 

SVWN  0.0 a 257.6 b 
0.0 a 234.7 b 
0.0 a 235.5 b 

BLYP  0.0 a 250.8 b 
0.0 a 244.9 b 
0.0 a 262.6 b 
0.0 a 229.6 b 
0.0 a 230.0 b 
0.0 a 231.4 b 
0.0 a 225.1 b 
0.0 a 227.4 b 
0.0 a 234.7 b 
0.0 a 228.2 b 
0.0 a 232.1 b 
0.0 a 228.2 b 

B1B95  0.0 a 227.0 b 
0.0 a 228.7 b 
0.0 a 228.7 b 
0.0 a 245.1 b 
0.0 a 202.6 b 
0.0 a 202.6 b 
0.0 a 204.7 b 
0.0 a 198.2 b 
0.0 a 199.0 b 
0.0 a 199.2 b 
0.0 a 206.0 b 
0.0 a 202.6 b 
0.0 a 206.0 b 
0.0 a 202.6 b 

B3LYP  0.0 a 250.8 b 
0.0 a 251.5 b 
0.0 a 251.5 b 
0.0 a 270.9 b 
0.0 a 231.8 b 
0.0 a 232.2 b 
0.0 a 234.7 b 
0.0 a 227.2 b 
0.0 a 228.1 b 
0.0 a 229.4 b 
0.0 a 231.1 b 
0.0 a 231.6 b 
0.0 a 236.7 b 
0.0 a 231.5 b 
0.0 a 236.3 b 
0.0 a 231.5 b 

B3LYPultrafine  0.0 a 231.8 b 

B3PW91  0.0 a 241.7 b 
0.0 a 241.4 b 
0.0 a 241.4 b 
0.0 a 259.6 b 
0.0 a 218.9 b 
0.0 a 219.2 b 
0.0 a 221.7 b 
0.0 a 215.4 b 
0.0 a 216.2 b 
0.0 a 216.9 b 
0.0 a 223.3 b 
0.0 a 219.0 b 
0.0 a 223.2 b 
0.0 a 219.0 b 

mPW1PW91  0.0 a 242.2 b 
0.0 a 243.3 b 
0.0 a 243.5 b 
0.0 a 261.9 b 
0.0 a 219.4 b 
0.0 a 219.6 b 
0.0 a 222.2 b 
0.0 a 215.9 b 
0.0 a 216.5 b 
0.0 a 217.0 b 
0.0 a 223.8 b 
0.0 a 219.4 b 
0.0 a 223.5 b 
0.0 a 219.4 b 

M062X  0.0 a 196.3 b 

PBEPBE  0.0 a 242.9 b 
0.0 a 234.2 b 
0.0 a 234.2 b 
0.0 a 250.5 b 
0.0 a 214.6 b 
0.0 a 215.0 b 
0.0 a 216.2 b 
0.0 a 210.3 b 
0.0 a 211.2 b 
0.0 a 212.5 b 
0.0 a 213.2 b 
0.0 a 218.9 b 
0.0 a 214.1 b 
0.0 a 217.7 b 
0.0 a 214.1 b 

PBEPBEultrafine  0.0 a 214.5 b 

PBE1PBE  0.0 a 216.6 b 

HSEh1PBE  0.0 a 217.2 b 

TPSSh  0.0 a 213.2 b 

Moller Plesset perturbation  MP2  0.0 a 157.9 b 
0.0 a 202.1 b 
0.0 a 202.1 b 
0.0 a 217.8 b 
0.0 a 195.0 b 
0.0 a 193.7 b 
0.0 a 189.4 b 
0.0 a 187.8 b 
0.0 a 193.3 b 
0.0 a 206.3 b 
0.0 a 197.8 b 

MP2=FULL  0.0 a 194.1 b 
0.0 a 188.4 b 
0.0 a 186.6 b 

MP3  0.0 a 210.7 b 

MP3=FULL  0.0 a 209.8 b 

B2PLYP  0.0 a 219.0 b 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 284.7 b 
0.0 a 219.5 b 
0.0 a 285.3 b 
0.0 a 221.4 b 
0.0 a 295.0 b 
0.0 a 294.2 b 
density functional  B1B95  0.0 a 240.1 b 
0.0 a 198.0 b 

B3LYP  0.0 a 269.3 b 
0.0 a 230.8 b 
0.0 a 274.9 b 
0.0 a 234.7 b 
0.0 a 281.5 b 
0.0 a 281.2 b 

Moller Plesset perturbation  MP2  0.0 a 208.4 b 
0.0 a 184.8 b 
0.0 a 216.0 b 
0.0 a 195.7 b 
0.0 a 221.8 b 
0.0 a 221.0 b 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 329.1 b 
0.0 a 172.4 b 
0.0 a 172.4 b 

MP2FC// B3LYP/631G*  0.0 a 201.5 b 

MP2FC// MP2FC/631G*  0.0 a 201.4 b 
0.0 a 204.5 b 
0.0 a 206.6 b 
0.0 a 205.9 b 
0.0 a 204.5 b 

MP4// MP2/631G*  0.0 a 196.9 b 

Coupled Cluster  CCSD// MP2FC/631G*  0.0 a 204.8 b 
0.0 a 208.4 b 
0.0 a 208.9 b 
0.0 a 208.4 b 

CCSD(T)// MP2FC/631G*  0.0 a 208.9 b 
0.0 a 213.3 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.