No. | Mol. | Exp. | G3MP2 | DFT | G3Dev | DFTDev |
01 | C2F4 | −158.0 | −161.1 | −165.1 | −3.1 | −7.1 |
02 | C2Cl4 | −3.0 | −7.4 | −2.5 | −4.4 | 0.5 |
03 | CF3CN | −119.4 | −118.8 | −121.1 | 0.6 | −1.7 |
04 | CH3CCH (propyne) | 44.2 | 44.5 | 46.3 | 0.3 | 2.1 |
05 | CH2=C=CH2 (allene) | 45.5 | 44.6 | 43.2 | −0.9 | −2.3 |
06 | C3H4 (cyclopropene) | 66.2 | 68.4 | 68.1 | 2.2 | 1.9 |
07 | CH3CH=CH2 (propylene) | 4.8 | 4.9 | 4.3 | 0.1 | −0.5 |
08 | C3H6 (cyclopropane) | 12.7 | 14.1 | 13.5 | 1.4 | 0.8 |
09 | C3H8 (propane) | −25.0 | −24.5 | −25.4 | 0.5 | −0.4 |
10 | CH2CHCHCH2 (butadiene) | 26.3 | 29.1 | 29.3 | 2.8 | 3.0 |
11 | C4H6 (2-butyne) | 34.8 | 35.5 | 35.9 | 0.7 | 1.1 |
12 | C4H6 (methylene cyclopropane) | 47.9 | 46.5 | 45.4 | −1.4 | −2.5 |
13 | C4H6 (bicyclobutane) | 51.9 | 54.8 | 55.0 | 2.9 | 3.1 |
14 | C4H8 (cyclobutane) | 6.8 | 7.4 | 7.0 | 0.6 | 0.2 |
15 | C4H10 (trans butane) | −30.0 | −29.6 | −29.8 | 0.4 | 0.2 |
16 | C5H8 (spiropentane) | 44.3 | 45.4 | 45.2 | 1.1 | 0.9 |
17 | C6H6 (benzene) | 19.7 | 19.2 | 17.8 | −0.5 | −1.9 |
18 | CH | −107.7 | −107.3 | −106.6 | 0.4 | 1.1 |
19 | C4H6 (cyclobutene) | 37.4 | 39.4 | 38.9 | 2.0 | 1.5 |
20 | C4H8 (isobutene) | −4.0 | −3.8 | −3.5 | 0.2 | 0.5 |
21 | CHF3 | −166.6 | −165.9 | −166.2 | 0.7 | 0.4 |
22 | CH2Cl2 | −22.8 | −22.3 | −23.4 | 0.5 | −0.6 |
23 | C4H10 (isobutane) | −32.1 | −31.5 | −30.6 | 0.6 | 1.5 |
24 | CH3Cl | −19.6 | −19.0 | −20.8 | 0.6 | −1.2 |
25 | CHCl3 | −24.7 | −24.7 | −24.0 | 0.0 | 0.7 |
26 | CH3NH2 (methylamine) | −5.5 | −3.5 | −4.5 | 2.0 | 1.0 |
27 | CH3CN (methyl cyanide) | 18.0 | 18.5 | 17.0 | 0.5 | −1.0 |
28 | CH3NO2 (nitromethane) | −17.8 | −16.1 | −17.5 | 1.7 | 0.3 |
29 | CH3SiH3 (methyl silane) | −7.0 | −6.1 | −8.9 | 0.9 | −1.9 |
30 | HCOOH (formic acid) | −90.5 | −85.4 | −89.4 | 5.1 | 1.1 |
31 | HCOOCH3 (methyl formate) | −85.0 | −85.1 | −91.0 | −0.1 | −6.0 |
32 | CH3CONH2 (acetamide) | −57.0 | −54.3 | −59.0 | 2.7 | −2.0 |
33 | C2H4NH (aziridine) | 30.2 | 32.2 | 30.3 | 2.0 | 0.1 |
34 | NCCN (cyanogen) | 73.3 | 74.1 | 71.1 | 0.8 | −2.2 |
35 | (CH3)2NH (dimethylamine) | −4.4 | −2.4 | −5.3 | 2.0 | −0.9 |
36 | CH3CH2NH2 (trans ethylamine) | −11.3 | −10.4 | −11.0 | 0.9 | 0.3 |