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

a  C_{6}H_{5}CHCH_{2}  100425  Styrene  
b  C_{8}H_{8}  277101  cubane  
c  C_{8}H_{8}  629209  cyclooctatetraene 
composite  G1  0.0 a 482.6 b 152.5 c 

G2MP2  0.0 a 462.7 b 150.6 c 

G2  0.0 a 462.7 b 150.9 c 

G3  0.0 a 475.7 b 152.7 c 

G3B3  NC NC 

G3MP2  0.0 a 480.8 b 151.1 c 
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 158.5 b 197.2 c 
0.0 a 466.4 b 170.2 c 
0.0 a 466.4 b 170.2 c 
0.0 a 594.1 b 174.4 c 
0.0 a 508.5 b 161.7 c 
0.0 a 527.1 b 159.5 c 
0.0 a 519.3 b 156.4 c 
0.0 a 521.6 b 157.5 c 
0.0 a 507.7 b 155.5 c 
0.0 a 532.1 b 156.2 c 
0.0 a 534.3 b 159.3 c 
0.0 a 517.3 b 158.9 c 
0.0 a 536.7 b 157.7 c 
0.0 a 514.7 b 156.3 c 
0.0 a 538.2 b 157.1 c 
0.0 a 536.7 b 157.7 c 

density functional  LSDA  0.0 a 142.5 b 205.5 c 
0.0 a 326.3 b 162.8 c 
0.0 a 326.3 b 162.8 c 
0.0 a 440.9 b 172.2 c 
0.0 a 372.9 b 169.2 c 
0.0 a 373.2 b 168.8 c 
0.0 a 384.4 b 163.3 c 
0.0 a 386.6 b 158.3 c 
0.0 a 387.9 b 159.2 c 
0.0 a 367.3 b 167.0 c 
0.0 a 363.8 b 163.9 c 
0.0 a 402.7 b 162.1 c 
0.0 a 376.0 b 160.0 c 
0.0 a 402.7 b 162.1 c 

SVWN  0.0 a 326.2 b 162.7 c 
0.0 a 373.0 b 169.2 c 
0.0 a 384.4 b 163.3 c 

BLYP  0.0 a 265.6 b 190.1 c 
0.0 a 444.2 b 162.4 c 
0.0 a 444.2 b 162.4 c 
0.0 a 574.2 b 167.3 c 
0.0 a 516.0 b 163.9 c 
0.0 a 515.7 b 163.5 c 
0.0 a 530.6 b 159.3 c 
0.0 a 533.8 b 155.8 c 
0.0 a 534.9 b 
0.0 a 516.2 b 
0.0 a 511.1 b 160.5 c 
0.0 a 552.6 b 157.7 c 
0.0 a 522.8 b 156.3 c 
0.0 a 552.6 b 157.7 c 

B1B95  0.0 a 164.7 b 203.3 c 
0.0 a 339.5 b 165.1 c 
0.0 a 339.5 b 165.1 c 
0.0 a 465.9 b 173.7 c 
0.0 a 401.9 b 170.0 c 
0.0 a 404.7 b 169.6 c 
0.0 a 416.7 b 165.9 c 
0.0 a 414.9 b 162.9 c 
0.0 a 415.8 b 163.7 c 
0.0 a 399.6 b 169.4 c 
0.0 a 399.2 b 166.2 c 
0.0 a 424.2 b 167.8 c 
0.0 a 399.5 b 164.7 c 
0.0 a 424.2 b 167.8 c 

B3LYP  0.0 a 227.7 b 196.7 c 
0.0 a 429.8 b 166.6 c 
0.0 a 429.8 b 166.6 c 
0.0 a 558.2 b 172.3 c 
NC NC 
0.0 a 494.5 b 167.6 c 
0.0 a 509.8 b 163.7 c 
0.0 a 512.6 b 160.2 c 
0.0 a 514.2 b 161.0 c 
0.0 a 497.0 b 159.7 c 
0.0 a 528.3 b 
0.0 a 530.8 b 162.0 c 
0.0 a 492.6 b 164.6 c 
0.0 a 531.6 b 162.5 c 
0.0 a 504.6 b 161.3 c 
0.0 a 531.6 b 162.5 c 

B3LYPultrafine  0.0 a 494.4 b 

B3PW91  0.0 a 186.5 b 202.4 c 
0.0 a 364.5 b 167.5 c 
0.0 a 364.5 b 167.5 c 
0.0 a 494.7 b 173.9 c 
0.0 a 431.5 b 169.6 c 
0.0 a 431.6 b 169.3 c 
0.0 a 443.2 b 165.6 c 
0.0 a 444.7 b 162.2 c 
0.0 a 446.1 b 163.3 c 
0.0 a 431.6 b 
0.0 a 427.5 b 165.6 c 
0.0 a 460.2 b 165.5 c 
0.0 a 436.8 b 163.5 c 
0.0 a 460.2 b 165.5 c 

mPW1PW91  0.0 a 170.6 b 204.0 c 
0.0 a 351.1 b 167.5 c 
0.0 a 344.8 b 167.6 c 
0.0 a 483.1 b 181.0 c 
0.0 a 418.6 b 169.8 c 
0.0 a 418.7 b 169.7 c 
0.0 a 431.2 b 165.8 c 
0.0 a 437.8 b 169.0 c 
0.0 a 433.2 b 163.8 c 
0.0 a 419.0 b 
0.0 a 415.4 b 166.0 c 
0.0 a 453.7 b 172.4 c 
0.0 a 424.5 b 
0.0 a 453.7 b 172.4 c 

M062X  0.0 a 446.6 b 162.8 c 

PBEPBE  0.0 a 204.2 b 197.7 c 
0.0 a 351.3 b 162.9 c 
0.0 a 351.3 b 162.8 c 
0.0 a 487.1 b 169.0 c 
0.0 a 427.6 b 165.6 c 
0.0 a 427.4 b 165.2 c 
0.0 a 439.5 b 160.7 c 
0.0 a 438.7 b 157.7 c 
0.0 a 439.6 b 158.5 c 
0.0 a 424.2 b 158.2 c 
0.0 a 450.2 b 158.9 c 
0.0 a 420.1 b 161.6 c 
0.0 a 453.7 b 160.8 c 
0.0 a 431.2 b 
0.0 a 453.7 b 160.8 c 

PBEPBEultrafine  0.0 a 427.5 b 

PBE1PBE  0.0 a 407.4 b 169.7 c 

HSEh1PBE  0.0 a 420.2 b 169.3 c 

TPSSh  0.0 a 442.1 b 166.0 c 

Moller Plesset perturbation  MP2  0.0 a 278.5 b 187.4 c 
0.0 a 473.2 b 159.1 c 
0.0 a 473.2 b 159.1 c 
0.0 a 590.8 b 162.2 c 
0.0 a 471.7 b 174.0 c 
0.0 a 470.8 b 174.3 c 
0.0 a 492.9 b 168.5 c 
0.0 a 462.1 b 168.3 c 
0.0 a 458.4 b 168.9 c 
0.0 a 432.6 b 
0.0 a 490.0 b 154.4 c 
0.0 a 458.6 b 172.7 c 

MP2=FULL  0.0 a 472.2 b 159.3 c 
NC NC 
0.0 a 589.1 b 162.5 c 
0.0 a 465.0 b 174.6 c 
0.0 a 463.6 b 174.9 c 
0.0 a 485.9 b 169.1 c 
0.0 a 457.8 b 168.7 c 
0.0 a 453.6 b 169.4 c 
0.0 a 458.0 b 173.2 c 

MP3  0.0 a 459.8 b 

MP3=FULL  0.0 a 452.8 b 153.2 c 
0.0 a 473.8 b 149.8 c 

B2PLYP  0.0 a 488.9 b 168.3 c 
0.0 a 512.5 b 164.5 c 

Configuration interaction  CID  NC NC 

CISD  NC NC 

Quadratic configuration interaction  QCISD  0.0 a 444.7 b 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 534.5 b 180.6 c 
0.0 a 428.5 b 167.1 c 
0.0 a 553.1 b 173.2 c 
0.0 a 485.1 b 158.6 c 
0.0 a 582.8 b 176.6 c 
0.0 a 579.8 b 176.7 c 
density functional  B1B95  0.0 a 382.6 b 181.6 c 
0.0 a 305.5 b 176.7 c 

B3LYP  0.0 a 478.5 b 178.8 c 
0.0 a 417.4 b 173.7 c 
0.0 a 513.3 b 171.0 c 
0.0 a 470.5 b 164.9 c 
0.0 a 522.5 b 175.5 c 
0.0 a 522.5 b 175.5 c 

Moller Plesset perturbation  MP2  0.0 a 526.0 b 169.4 c 
0.0 a 384.4 b 177.6 c 
0.0 a 534.1 b 149.6 c 
0.0 a 431.1 b 163.3 c 
0.0 a 561.3 b 160.4 c 
0.0 a 559.4 b 160.3 c 
augccpVTZ  

Moller Plesset perturbation  MP2FC// MP2FC/631G*  0.0 a 468.6 b 172.7 c 
Coupled Cluster  CCSD// MP2FC/631G*  0.0 a 454.2 b 147.3 c 
CCSD(T)// MP2FC/631G*  NC NC 
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.