No.
Mol.
Exp.
G3MP2
DFT
G3Dev
DFTDev
01
CH3NO2
−17.9
−15.6
−17.5
2.3
0.4
02
CH3ONO
−15.9
−13.3
−15.7
2.6
0.2
03
CH3ONO2
−29.5
−26.8
−25.8
2.7
3.7
04
(NH2)2CS
4.5
6.0
2.9
1.5
−1.6
05
CH3SiH3
−8.0
−6.1
−8.9
1.9
−0.9
06
111.0
117.5
111.5
6.5
0.5
07
HOOCCOOH
−175.7
−169.5
−179.7
6.2
−4.0
08
CH2=C=S
39.0
45.3
45.3
6.3
6.3
09
CH3NHNH2
22.7
27.8
24.0
5.1
1.3
10
CH3NCO
−31.0
−24.7
−32.6
6.3
−1.6
11
CH3NCS
31.0
29.7
25.3
−1.3
−5.7
12
CH3SCN
38.0
32.8
34.9
−5.2
−3.1
13
59.0
65.7
59.6
6.7
0.6
14
45.5
48.7
43.6
3.2
−1.9
15
NH2COCONH2
−95.0
−90.4
−96.5
4.6
−1.5
16
19.0
20.2
21.0
1.2
2.0
17
−7.0
−3.3
−7.2
3.7
−0.2
18
CH3COOH
−103.3
−101.9
−106.5
1.4
−3.2
19
S=C=S
19.9
18.7
20.4
−1.2
0.5
20
C2H5NO2
−24.4
−22.8
−25.1
1.6
−0.7
21
NH2CH2COOH
−92.0
−89.9
−94.2
2.1
−2.2
22
C2H5ONO
−25.0
−21.5
−23.7
3.5
1.3
23
C2H5ONO2
−36.8
−35.1
−33.5
1.7
3.3
24
(CH3)2NNO
15.0
16.4
13.1
1.4
−1.9
25
(CH3S)2
−5.9
−5.8
−1.9
0.1
4.0
26
(CH3)2SO
−36.2
−34.2
−35.7
2.0
0.5
27
(CH3)2SO2
−89.0
−84.5
−84.9
4.5
4.1
28
(CH3O)2SO
−115.5
−106.3
−118.7
9.2
−3.2
29
(CH3O)2BH
−138.8
−134.3
−143.4
4.5
−4.6
30
(CH3)2SiH2
−22.0
−20.7
−20.1
1.3
1.9
31
NCCN
73.3
74.5
71.1
1.2
−2.2
32
N≡C-S-S-C≡N
85.0
89.2
84.1
4.2
−0.9
33
CF2=C=CF2
−142.0
−131.8
−138.5
10.2
3.5
34
CH2(CN)2
63.5
62.1
60.8
−1.4
−2.7
35
−3.6
−8.3
−4.5
−4.7
−0.9