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

a  OClO  10049044  Chlorine dioxide  0.0  
b  ClOO  17376099  chloroperoxy radical  0.7 
composite  G3  0.0 a 11.6 b 

G3B3  0.0 a 0.8 b 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

hartree fock  HF  0.0 a 699.5 b 
0.0 a 174.5 b 
0.0 a 165.8 b 
0.0 a 380.1 b 
0.0 a 94.6 b 
0.0 a 58.0 b 
0.0 a 189.5 b 
0.0 a 98.6 b 
0.0 a 72.4 b 
0.0 a 91.1 b 
0.0 a 61.9 b 

ROHF  0.0 a 420.8 b 
0.0 a 181.4 b 
0.0 a 181.4 b 
0.0 a 173.1 b 
0.0 a 216.1 b 
0.0 a 108.3 b 

density functional  LSDA  0.0 a 518.4 b 
0.0 a 274.4 b 
0.0 a 86.4 b 
0.0 a 247.8 b 
0.0 a 85.0 b 
0.0 a 85.0 b 
0.0 a 70.5 b 
0.0 a 104.2 b 
0.0 a 104.2 b 
0.0 a 22.0 b 
0.0 a 118.1 b 
0.0 a 21.2 b 
0.0 a 75.1 b 

SVWN  0.0 a 274.4 b 
0.0 a 85.0 b 
0.0 a 70.5 b 

BLYP  0.0 a 481.7 b 
0.0 a 278.0 b 
0.0 a 137.5 b 
0.0 a 243.2 b 
0.0 a 123.5 b 
0.0 a 123.5 b 
0.0 a 105.7 b 
0.0 a 144.4 b 
0.0 a 144.4 b 
0.0 a 74.5 b 
0.0 a 152.7 b 
0.0 a 67.1 b 
0.0 a 107.0 b 

B1B95  0.0 a 524.0 b 
0.0 a 296.8 b 
0.0 a 109.6 b 
0.0 a 281.3 b 
0.0 a 107.3 b 
0.0 a 93.7 b 
0.0 a 136.0 b 
0.0 a 136.0 b 
0.0 a 143.8 b 
0.0 a 41.7 b 
0.0 a 99.5 b 

B3LYP  0.0 a 509.7 b 
0.0 a 300.0 b 
0.0 a 130.8 b 
0.0 a 278.0 b 
0.0 a 124.3 b 
0.0 a 124.4 b 
0.0 a 108.7 b 
0.0 a 152.1 b 
0.0 a 152.1 b 
0.0 a 64.4 b 
0.0 a 16.7 b 
0.0 a 128.6 b 
0.0 a 159.5 b 
0.0 a 60.3 b 
0.0 a 111.0 b 
0.0 a 49.1 b 
0.0 a 23.3 b 

B3LYPultrafine  0.0 a 124.5 b 

B3PW91  0.0 a 522.7 b 
0.0 a 294.4 b 
0.0 a 111.1 b 
0.0 a 277.4 b 
0.0 a 110.0 b 
0.0 a 110.0 b 
0.0 a 96.6 b 
0.0 a 136.4 b 
0.0 a 136.5 b 
0.0 a 46.7 b 
0.0 a 145.4 b 
0.0 a 44.7 b 
0.0 a 98.9 b 

mPW1PW91  0.0 a 528.1 b 
0.0 a 301.5 b 
0.0 a 110.4 b 
0.0 a 290.6 b 
0.0 a 114.7 b 
0.0 a 114.7 b 
0.0 a 101.7 b 
0.0 a 143.3 b 
0.0 a 143.3 b 
0.0 a 48.2 b 
0.0 a 150.9 b 
0.0 a 47.3 b 
0.0 a 102.6 b 

M062X  0.0 a 137.7 b 

PBEPBE  0.0 a 500.9 b 
0.0 a 275.0 b 
0.0 a 112.3 b 
0.0 a 246.4 b 
0.0 a 107.0 b 
0.0 a 107.0 b 
0.0 a 91.8 b 
0.0 a 129.3 b 
0.0 a 129.3 b 
0.0 a 53.0 b 
0.0 a 7.5 b 
0.0 a 137.2 b 
0.0 a 47.8 b 
0.0 a 92.5 b 
0.0 a 37.5 b 

PBEPBEultrafine  0.0 a 106.9 b 

PBE1PBE  0.0 a 112.3 b 

HSEh1PBE  0.0 a 113.8 b 

TPSSh  0.0 a 99.2 b 

Moller Plesset perturbation  MP2  0.0 a 569.7 b 
0.0 a 75.3 b 
0.0 a 181.0 b 
0.0 a 14.5 b 
0.0 a 43.0 b 
0.0 a 43.1 b 
0.0 a 47.2 b 
0.0 a 30.1 b 
0.0 a 62.3 b 
0.0 a 43.1 b 
0.0 a 5.9 b 

MP2=FULL  0.0 a 11.5 b 
0.0 a 3.7 b 
0.0 a 41.4 b 
0.0 a 41.4 b 
0.0 a 60.8 b 
0.0 a 3.3 b 
0.0 a 70.1 b 

PMP2  0.0 a 16.8 b 
0.0 a 0.2 b 

MP3  0.0 a 86.2 b 

MP3=FULL  0.0 a 82.9 b 
0.0 a 72.7 b 

MP4  0.0 a 40.0 b 
0.0 a 16.6 b 

B2PLYP  0.0 a 82.0 b 
0.0 a 20.2 b 

Configuration interaction  CID  0.0 a 101.7 b 

CISD  0.0 a 102.9 b 

Quadratic configuration interaction  QCISD  0.0 a 110.5 b 
0.0 a 135.3 b 

Coupled Cluster  CCD  0.0 a 85.3 b 
0.0 a 133.0 b 

CCSD  0.0 a 147.5 b 

CCSD(T)  0.0 a 119.3 b 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 183.2 b 
0.0 a 176.0 b 

density functional  B1B95  0.0 a 294.1 b 
0.0 a 96.0 b 

B3LYP  0.0 a 282.9 b 
0.0 a 116.5 b 
0.0 a 275.3 b 
0.0 a 110.4 b 
0.0 a 289.9 b 

Moller Plesset perturbation  MP2  0.0 a 186.8 b 
0.0 a 30.3 b 
0.0 a 176.7 b 
0.0 a 19.6 b 
0.0 a 198.2 b 
0.0 a 187.0 b 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  

Moller Plesset perturbation  MP2FC// HF/631G*  0.0 a 79.8 b 
0.0 a 90.4 b 
0.0 a 33.7 b 
0.0 a 38.2 b 
0.0 a 47.9 b 
MP2FC// B3LYP/631G*  0.0 a 32.2 b 
0.0 a 149.3 b 
0.0 a 6.8 b 
0.0 a 71.4 b 
0.0 a 14.0 b 

MP2FC// MP2FC/631G*  0.0 a 64.2 b 
0.0 a 41.6 b 
0.0 a 9.1 b 
0.0 a 56.5 b 

MP4// HF/631G*  0.0 a 48.7 b 
0.0 a 142.3 b 
0.0 a 2.7 b 

MP4// B3LYP/631G*  0.0 a 140.6 b 
0.0 a 13.8 b 

MP4// MP2/631G*  0.0 a 16.2 b 

Coupled Cluster  CCSD// HF/631G*  0.0 a 1.1 b 
0.0 a 161.3 b 
0.0 a 43.8 b 
0.0 a 112.9 b 
0.0 a 31.7 b 
CCSD(T)// HF/631G*  0.0 a 10.5 b 
0.0 a 151.6 b 
0.0 a 33.0 b 
0.0 a 103.1 b 
0.0 a 20.1 b 

CCSD// B3LYP/631G*  0.0 a 47.1 b 
0.0 a 207.8 b 
0.0 a 83.5 b 

CCSD(T)// B3LYP/631G*  0.0 a 15.5 b 
0.0 a 182.5 b 
0.0 a 53.1 b 

CCSD(T)//B3LYP/631G(2df,p)  0.0 a 54.1 b 

CCSD// MP2FC/631G*  0.0 a 141.0 b 
0.0 a 43.4 b 
0.0 a 89.9 b 
0.0 a 30.5 b 

CCSD(T)// MP2FC/631G*  0.0 a 125.6 b 
0.0 a 26.2 b 
0.0 a 74.3 b 
0.0 a 12.4 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.