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

a  C_{2}H_{5}N  151564  Aziridine  0.0  
b  CH_{2}CHNH_{2}  593679  aminoethene  
c  CH_{2}NCH_{3}  1761677  Nmethylmethanimine  
d  CH_{3}CHNH  20729413  ethanimine 
composite  G1  0.0 a 61.4 c 

G2MP2  0.0 a 57.0 c 

G2  0.0 a 57.4 c 93.4 d 

G3  0.0 a 58.2 c 94.9 d 

G3B3  0.0 a 78.3 b 56.8 c 93.5 d 

G3MP2  0.0 a 58.8 c 

CBSQ  0.0 a 76.2 b 56.5 c 92.2 d 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  augccpVQZ  

hartree fock  HF  0.0 a 2.4 b 28.0 c 40.7 d 
0.0 a 130.9 b 94.1 c 121.6 d 
0.0 a 130.9 b 94.1 c 121.6 d 
0.0 a 137.3 b 87.7 c 127.5 d 
NC NC 
0.0 a 73.0 b 60.1 c 97.9 d 
0.0 a 82.4 b 61.3 c 101.4 d 
0.0 a 74.3 b 68.3 c 101.1 d 
0.0 a 80.1 b 62.2 c 100.4 d 
0.0 a 72.0 b 60.3 c 96.7 d 
0.0 a 85.2 b 63.6 c 103.0 d 
0.0 a 77.7 b 63.6 c 100.5 d 
0.0 a 82.1 b 61.8 c 100.6 d 
0.0 a 61.3 c 
0.0 a 81.4 b 60.4 c 102.0 d 
0.0 a 83.6 b 61.4 c 101.2 d 
NC NC 
density functional  LSDA  0.0 a 3.2 b 16.9 c 31.0 d 
0.0 a 109.6 b 70.1 c 95.6 d 
0.0 a 109.6 b 70.1 c 95.6 d 
0.0 a 110.2 b 62.3 c 93.8 d 
0.0 a 50.2 b 37.2 c 63.0 d 
0.0 a 56.6 b 31.5 c 63.4 d 
0.0 a 65.7 b 30.3 c 66.7 d 
0.0 a 63.5 b 38.9 c 69.5 d 
0.0 a 69.8 b 32.7 c 68.8 d 
0.0 a 56.9 b 28.4 c 59.3 d 
0.0 a 62.3 b 32.9 c 64.4 d 
0.0 a 69.0 b 28.7 c 65.7 d 
0.0 a 66.0 b 25.0 c 63.6 d 

SVWN  0.0 a 109.6 b 95.6 d 
0.0 a 50.2 b 63.0 d 
0.0 a 65.7 b 66.7 d 

BLYP  0.0 a 10.7 b 46.7 c 56.3 d 
0.0 a 111.0 b 96.5 c 117.0 d 
0.0 a 111.0 b 96.5 c 117.0 d 
0.0 a 118.7 b 93.4 c 120.5 d 
0.0 a 68.7 b 73.5 c 96.6 d 
0.0 a 74.8 b 67.7 c 96.6 d 
0.0 a 84.6 b 66.9 c 100.1 d 
0.0 a 81.8 b 74.8 c 102.4 d 
0.0 a 87.2 b 68.7 c 101.3 d 
0.0 a 76.0 b 65.2 c 93.4 d 
0.0 a 81.5 b 68.6 c 97.6 d 
0.0 a 88.2 b 66.1 c 99.9 d 

B1B95  0.0 a 4.2 b 25.1 c 38.1 d 
0.0 a 100.5 b 75.4 c 100.5 d 
0.0 a 100.5 b 75.4 c 100.5 d 
0.0 a 103.6 b 68.6 c 102.0 d 
0.0 a 47.0 b 47.5 c 75.7 d 
0.0 a 50.3 b 38.1 c 72.2 d 
0.0 a 58.1 b 37.7 c 75.2 d 
0.0 a 52.8 b 45.6 c 76.6 d 
0.0 a 58.8 b 39.2 c 75.8 d 
0.0 a 50.1 b 35.1 c 68.4 d 
0.0 a 55.1 b 39.4 c 73.5 d 
0.0 a 62.9 b 40.2 c 77.3 d 
0.0 a 61.7 b 36.7 c 76.6 d 
NC NC NC 

B3LYP  0.0 a 7.7 b 39.5 c 50.8 d 
0.0 a 115.5 b 92.0 c 115.0 d 
0.0 a 115.4 b 92.0 c 115.0 d 
0.0 a 121.1 b 86.6 c 117.5 d 
0.0 a 64.6 b 65.3 c 91.1 d 
0.0 a 71.1 b 59.4 c 91.2 d 
0.0 a 80.7 b 59.0 c 94.7 d 
0.0 a 77.1 b 66.9 c 96.6 d 
0.0 a 82.8 b 60.7 c 95.6 d 
0.0 a 72.0 b 57.5 c 88.5 d 
0.0 a 88.3 b 61.7 c 98.8 d 
0.0 a 77.1 b 60.8 c 92.5 d 
0.0 a 83.9 b 58.5 c 94.4 d 
NC NC 
0.0 a 81.5 b 53.7 c 92.1 d 
0.0 a 85.5 b 57.0 c 94.4 d 
NC NC 

B3LYPultrafine  0.0 a 64.6 b 65.3 c 91.1 d 
0.0 a 91.6 d 

B3PW91  0.0 a 0.1 b 29.2 c 43.4 d 
0.0 a 108.4 b 77.3 c 104.4 d 
0.0 a 108.4 b 77.3 c 104.4 d 
0.0 a 112.9 b 71.9 c 106.2 d 
0.0 a 53.5 b 48.7 c 77.5 d 
0.0 a 60.1 b 42.8 c 77.6 d 
0.0 a 68.2 b 42.3 c 80.4 d 
0.0 a 64.1 b 50.3 c 82.2 d 
0.0 a 70.1 b 44.0 c 81.4 d 
0.0 a 60.1 b 40.7 c 74.7 d 
0.0 a 64.5 b 44.5 c 79.0 d 
0.0 a 70.3 b 41.3 c 79.5 d 

mPW1PW91  0.0 a 2.6 b 25.9 c 40.6 d 
0.0 a 110.4 b 77.8 c 105.4 d 
0.0 a 107.1 b 74.4 c 102.0 d 
0.0 a 111.6 b 68.7 c 104.0 d 
0.0 a 54.0 b 48.6 c 78.0 d 
0.0 a 60.8 b 42.6 c 78.1 d 
0.0 a 69.2 b 42.2 c 80.9 d 
0.0 a 64.4 b 50.4 c 82.6 d 
0.0 a 67.4 b 41.0 c 78.9 d 
0.0 a 57.5 b 37.4 c 72.1 d 
0.0 a 65.3 b 44.8 c 79.8 d 
0.0 a 70.8 b 41.4 c 80.0 d 
0.0 a 73.3 d 

M062X  0.0 a 45.8 b 70.2 d 

PBEPBE  0.0 a 0.2 b 31.3 c 44.9 d 
0.0 a 100.9 b 77.6 c 102.5 d 
0.0 a 100.9 b 77.6 c 102.6 d 
0.0 a 107.7 b 74.2 c 105.5 d 
0.0 a 52.9 b 51.0 c 77.6 d 
0.0 a 59.3 b 45.0 c 77.7 d 
0.0 a 68.2 b 44.3 c 80.9 d 
0.0 a 64.1 b 52.3 c 82.6 d 
0.0 a 70.0 b 46.0 c 81.7 d 
0.0 a 59.1 b 41.8 c 73.8 d 
0.0 a 64.6 b 46.5 c 78.8 d 
0.0 a 70.2 b 42.6 c 79.3 d 
0.0 a 74.8 d 
0.0 a 76.4 d 

PBEPBEultrafine  0.0 a 76.7 d 

PBE1PBE  0.0 a 48.6 b 42.8 c 72.5 d 

HSEh1PBE  0.0 a 50.1 b 74.1 d 

TPSSh  0.0 a 59.2 b 44.9 c 76.3 d 

Moller Plesset perturbation  MP2  0.0 a 13.1 b 71.0 c 83.0 d 
0.0 a 112.8 b 102.3 c 128.0 d 
0.0 a 112.8 b 102.3 c 128.0 d 
0.0 a 119.0 b 95.5 c 132.4 d 
0.0 a 52.5 b 86.0 d 
0.0 a 56.7 b 49.6 c 85.5 d 
NC NC NC 
0.0 a 59.6 b 53.7 c 87.1 d 
0.0 a 63.4 b 47.4 c 86.2 d 
0.0 a 56.1 b 41.9 c 77.7 d 
0.0 a 71.3 b 52.6 c 91.2 d 
0.0 a 62.4 b 51.6 c 87.5 d 
0.0 a 65.6 b 42.1 c 81.2 d 
0.0 a 68.8 b 46.1 c 87.2 d 

MP2=FULL  NC NC NC 
0.0 a 112.9 b 102.2 c 127.9 d 
NC NC NC 
NC NC NC 
0.0 a 52.6 b 85.7 d 
0.0 a 56.8 b 49.4 c 85.1 d 
0.0 a 66.7 b 49.7 c 87.9 d 
0.0 a 59.4 b 52.8 c 86.4 d 
0.0 a 63.1 b 46.4 c 85.4 d 
NC NC NC 
0.0 a 62.4 b 51.5 c 87.3 d 
NC NC NC 
NC NC NC 

MP3  0.0 a 56.0 b 54.8 c 87.5 d 

MP3=FULL  0.0 a 56.0 b 54.6 c 87.1 d 
0.0 a 69.2 b 50.9 c 89.3 d 

MP4  NC NC NC 
0.0 a 57.7 b 63.4 c 93.7 d 
NC NC NC 

B2PLYP  0.0 a 61.6 b 91.4 d 
0.0 a 78.7 b 55.0 c 

Configuration interaction  CID  NC NC NC 
NC NC NC 
NC NC NC 
0.0 a 55.2 b 55.1 c 87.2 d 
NC NC NC 

CISD  0.0 a 114.3 b 97.8 c 123.3 d 
NC NC NC 
NC NC NC 
0.0 a 56.2 b 56.6 c 88.6 d 
NC NC NC 

Quadratic configuration interaction  QCISD  0.0 a 113.1 b 103.6 c 127.8 d 
NC NC NC 
NC NC NC 
0.0 a 59.2 b 61.6 c 93.1 d 
0.0 a 62.6 b 57.2 c 92.2 d 
0.0 a 71.4 b 57.4 c 94.6 d 
0.0 a 64.8 b 60.9 c 94.2 d 
0.0 a 89.5 d 
0.0 a 67.2 b 60.1 c 94.6 d 

QCISD(T)  0.0 a 64.3 c 92.0 d 

Coupled Cluster  CCD  NC NC NC 
NC NC NC 
NC NC NC 
0.0 a 56.3 b 57.9 c 89.6 d 
NC NC NC 
NC NC NC 
NC NC NC 
0.0 a 64.6 b 56.7 c 91.2 d 

CCSD  0.0 a 89.8 d 

CCSD(T)  0.0 a 27.2 c 93.9 d 
NC NC 
NC NC 
NC NC 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  0.0 a 120.4 b 83.1 c 117.9 d 
0.0 a 54.2 b 64.7 c 94.3 d 
0.0 a 125.6 b 80.2 c 118.1 d 
0.0 a 69.5 b 67.4 c 100.9 d 
0.0 a 135.5 b 83.0 c 120.5 d 
0.0 a 135.1 b 82.6 c 120.2 d 
density functional  B3LYP  0.0 a 105.8 b 76.2 c 104.4 d 
0.0 a 54.7 b 59.7 c 85.3 d 
0.0 a 114.6 b 79.8 c 110.0 d 
0.0 a 69.7 b 65.7 c 94.4 d 
0.0 a 120.8 b 79.1 c 109.3 d 
0.0 a 120.5 b 79.1 c 109.2 d 
Moller Plesset perturbation  MP2  0.0 a 100.7 b 83.3 c 116.8 d 
0.0 a 39.3 b 48.8 c 79.7 d 
0.0 a 106.5 b 85.1 c 119.8 d 
0.0 a 54.6 b 53.3 c 86.7 d 
0.0 a 118.5 b 88.6 c 122.4 d 
0.0 a 117.9 b 88.4 c 122.3 d 
ccpVTZ  augccpVTZ  

Moller Plesset perturbation  MP2FC// B3LYP/631G*  0.0 a 41.3 c 

MP2FC// MP2FC/631G*  0.0 a 40.6 c 

Coupled Cluster  CCSD(T)// B3LYP/631G*  0.0 a 51.0 c 

CCSD// MP2FC/631G*  0.0 a 48.5 c 

CCSD(T)// MP2FC/631G*  0.0 a 50.1 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.