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

a  C_{6}H_{6}  821089  Hexa1,5diene3yne  
b  C_{6}H_{6}  29776963  1,2,4,5Hexatetraene  
c  C_{6}H_{6}  71432  Benzene  0.0  
d  C_{6}H_{6}  497201  Fulvene  141.3  
e  C_{6}H_{6}  2809690  2,4Hexadiyne  294.5  
f  C_{6}H_{6}  3227905  Trimethylenecycopropane  313.1 
semiempirical  AM1  0.0 c 170.0 d 252.8 e 593.5 f 

PM3  0.0 c 135.8 d 230.9 e 314.9 f 

PM6  0.0 c 119.3 d 252.2 e 250.9 f 

MNDOd  0.0 c 135.4 d 203.4 e 

composite  G1  0.0 c 398.3 d 530.1 e 56.6 f 
G2MP2  0.0 c 396.2 d 531.3 e 56.6 f 

G2  0.0 c 396.7 d 531.4 e 56.1 f 

G3  0.0 c 399.0 d 57.1 f 

G3B3  0.0 c 133.2 d 270.1 e 337.1 f 

G3MP2  0.0 c 398.5 d 533.5 e 

G4  0.0 c 125.1 d 271.8 e 340.7 f 

CBSQ  NC 

Group additivity  gaw  0.0 c 
molecular mechanics  MM3  0.0 c 114.0 d 509.2 e 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

hartree fock  HF  0.0 c 173.9 d 283.3 e 
0.0 c 165.2 d 267.2 e 
0.0 c 165.2 d 267.2 e 
0.0 c 165.6 d 291.7 e 
0.0 c 149.4 d 288.4 e 
0.0 c 292.8 e 
0.0 c 145.5 d 273.4 e 
0.0 c 144.3 d 276.9 e 
0.0 c 270.6 e 
0.0 c 141.8 d 
0.0 c 145.7 d 291.0 e 
0.0 c 142.5 d 274.6 e 
0.0 c 142.6 d 
0.0 c 142.0 d 275.1 e 
0.0 c 142.5 d 274.6 e 

density functional  LSDA  0.0 c 171.6 d 
0.0 c 159.1 d 
0.0 c 159.1 d 
0.0 c 154.4 d 330.6 e 
0.0 c 146.4 d 329.6 e 
0.0 c 146.0 d 331.5 e 
0.0 c 143.7 d 330.1 e 
0.0 c 146.5 d 311.7 e 
0.0 c 145.0 d 315.4 e 
0.0 c 144.2 d 320.0 e 
0.0 c 144.7 d 336.8 e 
0.0 c 144.6 d 317.3 e 
0.0 c 143.0 d 
0.0 c 144.6 d 317.3 e 

BLYP  0.0 c 318.9 e 
0.0 c 147.8 d 255.1 e 
NC 
0.0 c 145.3 d 266.7 e 
0.0 c 138.7 d 265.6 e 
0.0 c 138.4 d 268.1 e 
0.0 c 135.6 d 265.7 e 
NC 
0.0 c 136.8 d 249.6 e 
0.0 c 253.5 e 
0.0 c 137.9 d 273.6 e 
NC NC 
0.0 c 
NC NC 

B1B95  0.0 c 338.9 e 
0.0 c 289.2 e 
0.0 c 289.2 e 
0.0 c 298.5 e 
0.0 c 299.0 e 
0.0 c 298.6 e 
0.0 c 298.6 e 
0.0 c 282.2 e 
0.0 c 285.8 e 
0.0 c 284.7 e 
0.0 c 303.2 e 
0.0 c 287.6 e 
0.0 c 
0.0 c 287.6 e 

B3LYP  0.0 c 329.3 e 
0.0 c 273.7 e 
0.0 c 156.1 d 273.7 e 
0.0 c 153.6 d 287.4 e 
0.0 c 285.9 e 
0.0 c 145.3 d 288.4 e 
0.0 c 142.7 d 287.8 e 
0.0 c 144.3 d 267.2 e 
0.0 c 143.1 d 271.6 e 
0.0 c 272.8 e 
0.0 c 271.6 e 
0.0 c 144.2 d 293.3 e 
0.0 c 142.8 d 270.8 e 
0.0 c 142.0 d 
0.0 c 142.8 d 270.8 e 

B3LYPultrafine  0.0 c 

B3PW91  0.0 c 168.8 d 343.1 e 
0.0 c 156.9 d 292.3 e 
0.0 c 156.9 d 292.3 e 
0.0 c 154.4 d 301.7 e 
0.0 c 146.2 d 299.8 e 
0.0 c 145.6 d 302.0 e 
0.0 c 143.5 d 302.8 e 
0.0 c 144.7 d 285.8 e 
0.0 c 143.3 d 289.5 e 
0.0 c 288.2 e 
0.0 c 144.1 d 306.7 e 
0.0 c 142.8 d 287.4 e 
0.0 c 306.7 e 
0.0 c 142.8 d 287.4 e 

mPW1PW91  0.0 c 171.0 d 349.6 e 
0.0 c 154.1 d 301.7 e 
0.0 c 159.4 d 
0.0 c 311.3 e 
0.0 c 143.0 d 308.6 e 
0.0 c 142.4 d 310.8 e 
0.0 c 140.2 d 311.7 e 
0.0 c 141.4 d 294.8 e 
0.0 c 144.7 d 298.1 e 
0.0 c 296.6 e 
0.0 c 140.7 d 315.4 e 
0.0 c 144.1 d 295.9 e 
0.0 c 
0.0 c 144.1 d 295.9 e 

PBEPBE  0.0 c 163.6 d 347.4 e 
0.0 c 150.4 d 
0.0 c 150.4 d 
0.0 c 147.8 d 293.3 e 
0.0 c 140.5 d 291.6 e 
0.0 c 140.1 d 294.0 e 
0.0 c 137.6 d 293.0 e 
0.0 c 139.5 d 276.4 e 
0.0 c 138.1 d 280.4 e 
0.0 c 282.0 e 
0.0 c 279.6 e 
0.0 c 138.9 d 299.0 e 
0.0 c 137.4 d 278.8 e 
0.0 c 136.9 d 
0.0 c 137.4 d 278.8 e 

PBEPBEultrafine  0.0 c 

Moller Plesset perturbation  MP2  0.0 c 153.3 d 184.5 e 
0.0 c 153.5 d 
0.0 c 153.5 d 
0.0 c 151.7 d 
0.0 c 
0.0 c 150.7 d 
0.0 c 
0.0 c 148.7 d 
0.0 c 147.1 d 
0.0 c 147.6 d 
0.0 c 147.7 d 295.0 e 
0.0 c 
NC 
0.0 c 147.8 d 

MP2=FULL  NC 
NC 
NC 
NC 
0.0 c 293.2 e 
NC 
NC 
0.0 c 149.2 d 
0.0 c 147.4 d 
NC 
NC 

MP3  0.0 c 140.3 d 

MP4  NC 
NC 
NC 

Configuration interaction  CID  NC 
NC 

CISD  NC 
NC 

Quadratic configuration interaction  QCISD  NC 
0.0 c 135.8 d 
NC 
NC 
0.0 c 135.0 d 
0.0 c 133.6 d 
NC 
0.0 c 131.2 d 
NC 

QCISD(T)  NC 

Coupled Cluster  CCD  NC 
NC 
NC 
NC 
NC 
NC 
NC 
NC 

CCSD(T)  0.0 c 135.1 d 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 c 153.9 d 
0.0 c 141.5 d 370.6 e 
0.0 c 153.7 d 299.3 e 
0.0 c 140.9 d 291.7 e 
0.0 c 156.7 d 288.3 e 
0.0 c 156.7 d 287.0 e 
density functional  B1B95  0.0 c 363.3 e 
0.0 c 366.7 e 

B3LYP  0.0 c 140.0 d 351.8 e 
0.0 c 134.4 d 353.6 e 
0.0 c 142.2 d 303.7 e 
0.0 c 137.3 d 
0.0 c 143.3 d 285.8 e 
0.0 c 143.1 d 285.7 e 

Moller Plesset perturbation  MP2  0.0 c 135.8 d 
0.0 c 138.3 d 348.0 e 
0.0 c 130.3 d 
0.0 c 135.5 d 295.7 e 
0.0 c 141.1 d 229.2 e 
0.0 c 140.7 d 228.4 e 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 c 413.2 d 702.8 e 
0.0 c 420.7 d 686.6 e 
0.0 c 420.7 d 686.6 e 

MP2FC// B3LYP/631G*  0.0 c 108.7 d 301.9 e 

MP2FC// MP2FC/631G*  0.0 c 
0.0 c 148.8 d 
0.0 c 146.1 d 

MP4// MP2/631G*  0.0 c 

Coupled Cluster  CCSD// HF/631G*  0.0 c 
0.0 c 

CCSD(T)// HF/631G*  0.0 c 
0.0 c 

CCSD// MP2FC/631G*  0.0 c 
0.0 c 

CCSD(T)// MP2FC/631G*  0.0 c 
0.0 c 
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.