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

a  HNCNH  151519  diiminomethane  
b  CH_{2}NN  157222  diazirine  
c  CH_{2}NN  334883  diazomethane  0.0  
d  NH_{2}CN  420042  cyanamide 
composite  G1  117.4 a 0.0 c 124.9 d 

G2MP2  118.4 a 0.0 c 122.3 d 

G2  118.4 a 49.1 b 0.0 c 123.4 d 

G3  119.4 a 56.7 b 0.0 c 124.9 d 

G3B3  NC NC 

G3MP2  118.9 a 0.0 c 132.3 d 

CBSQ  116.4 a 58.9 b 0.0 c 118.8 d 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  

hartree fock  HF  68.9 a 59.2 b 0.0 c 195.0 d 
156.5 a 127.8 b 0.0 c 227.2 d 
156.5 a 127.8 b 0.0 c 227.2 d 
135.1 a 129.4 b 0.0 c 201.4 d 
145.2 a 27.6 b 0.0 c 174.3 d 
146.2 a 33.1 b 0.0 c 175.1 d 
135.8 a 33.1 b 0.0 c 169.9 d 
147.5 a 34.8 b 0.0 c 176.6 d 
145.2 a 33.9 b 0.0 c 167.5 d 
0.0 c 170.2 d 
142.9 a 40.8 b 0.0 c 175.6 d 
139.7 a 32.0 b 0.0 c 167.5 d 
144.6 a 41.2 b 0.0 c 167.4 d 
NC NC 
152.7 a 30.2 b 0.0 c 173.2 d 
NC NC NC 

density functional  LSDA  52.8 a 27.1 b 0.0 c 
128.2 a 131.7 b 0.0 c 135.1 d 
128.2 a 131.7 b 0.0 c 135.1 d 
107.4 a 131.7 b 0.0 c 112.4 d 
98.6 a 59.1 b 0.0 c 82.7 d 
109.8 a 60.6 b 0.0 c 91.7 d 
115.5 a 63.2 b 0.0 c 99.2 d 
109.9 a 71.7 b 0.0 c 96.0 d 
120.6 a 73.7 b 0.0 c 
113.9 a 67.0 b 0.0 c 
105.9 a 66.3 b 0.0 c 87.6 d 
120.4 a 76.2 b 0.0 c 98.6 d 
123.6 a 64.2 b 0.0 c 101.7 d 

SVWN  131.7 b 0.0 c 135.2 d 
59.1 b 0.0 c 82.7 d 
63.1 b 0.0 c 99.2 d 

BLYP  44.3 a 31.4 b 0.0 c 80.3 d 
110.3 a 118.8 b 0.0 c 127.5 d 
110.3 a 118.8 b 0.0 c 127.5 d 
90.4 a 125.7 b 0.0 c 104.9 d 
89.1 a 64.0 b 0.0 c 81.1 d 
99.8 a 65.3 b 0.0 c 90.0 d 
106.5 a 69.0 b 0.0 c 97.8 d 
99.1 a 76.3 b 0.0 c 94.1 d 
108.7 a 77.7 b 0.0 c 99.9 d 
105.4 a 72.4 b 0.0 c 91.5 d 
NC NC NC 
110.0 a 81.8 b 0.0 c 97.9 d 

B1B95  53.2 a 46.5 b 0.0 c 109.4 d 
126.0 a 114.3 b 0.0 c 156.4 d 
126.0 a 114.3 b 0.0 c 156.4 d 
104.0 a 117.7 b 0.0 c 132.1 d 
100.9 a 39.3 b 0.0 c 93.4 d 
112.5 a 40.8 b 0.0 c 111.0 d 
116.6 a 44.3 b 0.0 c 115.9 d 
107.8 a 48.9 b 0.0 c 127.7 d 
118.7 a 50.7 b 0.0 c 117.5 d 
116.1 a 47.2 b 0.0 c 109.9 d 
108.0 a 46.0 b 0.0 c 106.4 d 
118.4 a 54.8 b 0.0 c 104.7 d 
123.6 a 44.2 b 0.0 c 109.1 d 
94.6 a 81.6 b 0.0 c 

B3LYP  NC NC NC 
NC NC NC 
122.9 a 122.0 b 0.0 c 152.3 d 
102.9 a 125.4 b 0.0 c 129.1 d 
100.6 a 53.6 b 0.0 c 101.3 d 
112.0 a 54.9 b 0.0 c 110.6 d 
117.3 a 59.0 b 0.0 c 116.8 d 
109.4 a 65.4 b 0.0 c 112.8 d 
119.6 a 67.0 b 0.0 c 118.9 d 
NC NC NC 
118.2 a 72.2 b 0.0 c 119.3 d 
107.0 a 61.1 b 0.0 c 106.4 d 
120.1 a 71.7 b 0.0 c 115.3 d 
124.8 a 60.0 b 0.0 c 119.1 d 
NC NC 

B3LYPultrafine  100.6 a 53.6 b 0.0 c 101.3 d 
0.0 c 116.8 d 
0.0 c 115.3 d 

B3PW91  53.9 a 43.6 b 0.0 c 107.3 d 
128.1 a 117.0 b 0.0 c 155.9 d 
128.1 a 117.0 b 0.0 c 155.9 d 
105.2 a 120.4 b 0.0 c 130.9 d 
102.1 a 45.4 b 0.0 c 101.2 d 
113.8 a 46.9 b 0.0 c 110.7 d 
117.6 a 50.2 b 0.0 c 115.5 d 
109.6 a 55.5 b 0.0 c 110.8 d 
120.6 a 57.3 b 0.0 c 117.3 d 
117.7 a 52.9 b 0.0 c 109.9 d 
109.1 a 51.9 b 0.0 c 105.7 d 
120.3 a 61.5 b 0.0 c 113.2 d 

mPW1PW91  56.2 a 47.3 b 0.0 c 114.0 d 
131.2 a 115.5 b 0.0 c 161.7 d 
131.2 a 115.5 b 0.0 c 162.0 d 
107.6 a 118.5 b 0.0 c 136.4 d 
104.4 a 41.3 b 0.0 c 105.4 d 
116.3 a 42.8 b 0.0 c 115.2 d 
120.1 a 46.4 b 0.0 c 119.8 d 
111.5 a 51.0 b 0.0 c 114.7 d 
122.7 a 52.8 b 0.0 c 121.4 d 
120.1 a 48.6 b 0.0 c 113.9 d 
111.6 a 47.6 b 0.0 c 109.9 d 
122.3 a 57.3 b 0.0 c 116.8 d 

M062X  28.3 b 0.0 c 119.4 d 

PBEPBE  47.7 a 38.2 b 0.0 c 81.1 d 
115.6 a 112.7 b 0.0 c 130.7 d 
115.6 a 112.7 b 0.0 c 130.7 d 
93.0 a 120.1 b 0.0 c 106.4 d 
90.1 a 53.0 b 0.0 c 79.5 d 
101.5 a 54.4 b 0.0 c 88.9 d 
106.7 a 57.7 b 0.0 c 95.4 d 
98.7 a 63.4 b 0.0 c 90.5 d 
109.4 a 65.0 b 0.0 c 97.0 d 
106.4 a 59.6 b 0.0 c 89.8 d 
97.3 a 60.1 b 0.0 c 84.9 d 
110.4 a 68.5 b 0.0 c 94.9 d 

PBEPBEultrafine  53.0 b 0.0 c 79.5 d 

PBE1PBE  39.7 b 0.0 c 104.0 d 

HSEh1PBE  46.6 b 0.0 c 188.3 d 

TPSSh  105.1 a 46.2 b 0.0 c 101.0 d 

Moller Plesset perturbation  MP2  42.1 a 83.7 b 0.0 c 181.6 d 
119.1 a 93.0 b 0.0 c 183.0 d 
119.1 a 93.0 b 0.0 c 183.0 d 
106.0 a 99.9 b 0.0 c 167.8 d 
NC NC 
111.4 a 30.5 b 0.0 c 137.7 d 
NC NC 
102.4 a 36.7 b 0.0 c 133.0 d 
114.1 a 37.0 b 0.0 c 139.4 d 
116.5 a 41.7 b 0.0 c 133.6 d 
110.9 a 45.3 b 0.0 c 137.5 d 
104.0 a 37.1 b 0.0 c 130.6 d 
45.7 b 0.0 c 134.6 d 
123.5 a 0.0 c 140.4 d 
46.5 b 0.0 c 136.8 d 

MP2=FULL  42.0 a 83.5 b 0.0 c 181.4 d 
118.8 a 93.4 b 0.0 c 182.6 d 
118.8 a 93.4 b 0.0 c 182.6 d 
105.7 a 100.3 b 0.0 c 167.5 d 
NC NC 
112.1 a 32.0 b 0.0 c 138.1 d 
114.9 a 36.8 b 0.0 c 139.9 d 
102.8 a 37.7 b 0.0 c 133.2 d 
114.4 a 38.0 b 0.0 c 139.5 d 
120.2 a 43.5 b 0.0 c 136.6 d 
103.9 a 38.3 b 0.0 c 130.1 d 
117.4 a 48.5 b 0.0 c 133.3 d 
NC NC 

MP3  1313.1 a 1186.2 b 0.0 c 1340.9 d 

MP3=FULL  110.8 a 18.3 b 0.0 c 138.4 d 
121.5 a 23.3 b 0.0 c 146.7 d 

MP4  0.0 c 142.7 d 
119.5 a 98.0 b 0.0 c 165.5 d 
98.8 a 32.4 b 0.0 c 120.4 d 
108.2 a 37.9 b 0.0 c 128.4 d 
0.0 c 125.8 d 

B2PLYP  48.4 b 0.0 c 111.4 d 
118.4 a 64.5 b 0.0 c 122.0 d 

Configuration interaction  CID  125.1 a 104.2 b 0.0 c 194.1 d 
NC NC 
NC NC 
115.4 a 19.3 b 0.0 c 145.3 d 
NC NC 
0.0 c 149.6 d 

CISD  123.8 a 109.1 b 0.0 c 188.7 d 
NC NC 
NC NC 
114.2 a 22.5 b 0.0 c 142.4 d 
NC NC 
0.0 c 147.4 d 

Quadratic configuration interaction  QCISD  0.0 c 151.4 d 
110.7 a 105.7 b 0.0 c 173.5 d 
NC NC 
94.8 a 112.5 b 0.0 c 155.4 d 
103.8 a 26.5 b 0.0 c 131.9 d 
112.1 a 26.2 b 0.0 c 138.9 d 
115.1 a 30.2 b 0.0 c 141.8 d 
103.2 a 32.3 b 0.0 c 134.1 d 
0.0 c 140.4 d 
0.0 c 136.7 d 
104.8 a 31.9 b 0.0 c 130.9 d 
0.0 c 138.6 d 

QCISD(T)  97.7 a 29.0 b 0.0 c 121.3 d 
0.0 c 131.0 d 

Coupled Cluster  CCD  0.0 c 183.7 d 
115.3 a 93.0 b 0.0 c 187.5 d 
NC NC 
101.8 a 96.8 b 0.0 c 170.3 d 
107.4 a 16.3 b 0.0 c 140.8 d 
115.2 a 16.3 b 0.0 c 147.0 d 
118.0 a 21.4 b 0.0 c 149.1 d 
105.9 a 23.5 b 0.0 c 142.1 d 
0.0 c 147.7 d 
0.0 c 143.8 d 
106.9 a 23.0 b 0.0 c 138.2 d 
0.0 c 145.0 d 

CCSD(T)  53.4 a 76.6 b 0.0 c 121.9 d 
0.0 c 131.6 d 
99.7 a 33.2 b 0.0 c 
115.1 a 40.4 b 0.0 c 
118.5 a 32.9 b 0.0 c 
120.3 a 40.8 b 0.0 c 
CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  136.1 a 97.0 b 0.0 c 203.3 d 
145.0 a 4.2 b 0.0 c 173.3 d 
135.4 a 98.2 b 0.0 c 204.9 d 
137.0 a 22.7 b 0.0 c 169.6 d 
137.0 a 120.6 b 0.0 c 201.2 d 
137.1 a 120.2 b 0.0 c 201.3 d 
density functional  B1B95  0.0 c 137.5 d 

B3LYP  105.4 a 97.9 b 0.0 c 132.8 d 
114.1 a 35.9 b 0.0 c 113.7 d 
104.3 a 99.3 b 0.0 c 134.7 d 
110.0 a 49.0 b 0.0 c 112.8 d 
104.6 a 120.7 b 0.0 c 128.7 d 
104.4 a 120.1 b 0.0 c 128.6 d 

Moller Plesset perturbation  MP2  108.2 a 60.9 b 0.0 c 172.2 d 
114.2 a 6.6 b 0.0 c 141.6 d 
107.5 a 61.9 b 0.0 c 174.0 d 
105.3 a 20.8 b 0.0 c 134.9 d 
108.8 a 90.5 b 0.0 c 169.9 d 
108.3 a 89.6 b 0.0 c 169.7 d 
ccpVTZ  augccpVTZ  

Moller Plesset perturbation  MP2FC// B3LYP/631G*  0.0 c 136.3 d 

MP2FC// MP2FC/631G*  123.3 a 0.0 c 136.8 d 

Coupled Cluster  CCSD(T)// B3LYP/631G*  0.0 c 130.9 d 

CCSD// MP2FC/631G*  124.5 a 0.0 c 140.8 d 

CCSD(T)// MP2FC/631G*  119.8 a 0.0 c 130.8 d 
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.