Table 2:
experimentalb | c | ||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|
name | formula | U | Ref. | S | M | L | M-DFT | S+ | G4 | G4-E | |
methane | CH4 | −74.53 | 0.06 | 39 | 0.6 | −1.7 | −1.7 | −1.6 | −1.7 | 0.1 | 1.7 |
ethane | C2H6 | −83.78 | 0.15 | 39 | 1.6 | −0.3 | −0.3 | −0.2 | −0.3 | −0.6 | 1.1 |
propane | C3H8 | −104.6 | 0.2 | 39 | 1.8 | 0.2 | 0.2 | 0.3 | 0.2 | −1.2 | 0.8 |
butane | C4H10 | −125.8 | 0.3 | 39 | 1.8 | 0.4 | 0.4 | 0.5 | 0.3 | −1.5 | 0.8 |
isobutane | C4H10 | −135.1 | 0.5 | 49–51 | 0.2 | −1.5 | −1.5 | −1.4 | −1.6 | −2.5 | −0.2 |
neopentane | C5H12 | −168.0 | 0.8 | 46 | 1.0 | −1.6 | −1.6 | −1.4 | −1.6 | −0.7 | 1.7 |
cyclohexane | C6H12 | −123.3 | 0.8 | 46 | 1.1 | 0.2 | 0.2 | 0.3 | 0.1 | −3.7 | −1.9 |
ethylene | C2H4 | 52.53 | 0.14 | 39 | 2.3 | 0.3 | 0.3 | 0.1 | 0.7 | 0.2 | 1.1 |
propene | C3H6 | 20.3 | 0.3 | 39 | 1.8 | 0.3 | 0.3 | 0.2 | 0.6 | −0.4 | 0.9 |
(E)-2-butene | C4H8 | −11.2 | 0.5 | 39 | 0.8 | −0.6 | −0.6 | −0.7 | −0.5 | −1.6 | 0.1 |
(z)-2-butene | C4H8 | −7.3 | 0.5 | 39 | −1.1 | −1.8 | −1.9 | −1.9 | −1.7 | −3.2 | −1.7 |
cyclohexene | C6H10 | −5.0 | 1.0 | 52–54 | 0.8 | 0.4 | 0.4 | 0.4 | 0.5 | −3.5 | −2.5 |
norbornene | C7H10 | 81.9 | 1.7 | 55–57 | 3.7 | 2.7 | 2.6 | 3.0 | 2.8 | 1.0 | 1.7 |
1,3-butadiene | C4H6 | 110.0 | 1.0 | 46 | −0.1 | −1.7 | −1.7 | −1.9 | −1.1 | −1.8 | −0.8 |
ethyne | C2H2 | 228.32 | 0.14 | 39 | 3.1 | 0.7 | 0.8 | 0.5 | 1.0 | −0.5 | −0.2 |
propyne | C3H4 | 185.1 | 0.5 | 58–60 | 2.5 | 0.0 | 0.2 | −0.2 | 0.2 | −0.7 | −0.5 |
1-butyne | C4H6 | 165.4 | 0.9 | 39 | 1.4 | −0.8 | −0.7 | −0.9 | −0.7 | −2.2 | −1.7 |
benzene | C6H6 | 82.9 | 0.9 | 47 | 0.1 | 0.9 | 1.0 | 0.9 | 1.1 | −1.8 | −2.0 |
styrene | C8H8 | 148.0 | 1.4 | 46 | −2.0 | −1.4 | −1.4 | −1.7 | −1.3 | −1.1 | −1.4 |
naphthalene | C10H8 | 150.6 | 1.5 | 47 | −0.6 | 1.0 | 1.0 | 1.2 | 0.6 | 3.6 | 2.0 |
biphenyl | C12H10 | 180.2 | 1.8 | 61–68 | −0.8 | 0.8 | 0.9 | 0.8 | 0.6 | 3.2 | 1.6 |
water | H2O | −241.83 | 0.04 | 48 | −13.5 | −0.4 | −0.3 | −0.5 | −0.6 | −1.8 | −1.2 |
carbon dioxide | CO2 | −393.51 | 0.13 | 48 | 9.6 | 1.5 | 1.5 | 1.9 | 2.0 | 3.6 | 1.6 |
methanol | CH 4 O | −200.7 | 0.2 | 39 | −3.8 | 1.0 | 1.0 | 0.9 | 0.9 | 0.2 | 0.9 |
ethanol | C2H6O | −234.6 | 0.2 | 39 | −3.8 | 0.9 | 1.0 | 0.9 | 0.8 | −0.7 | 0.2 |
2-propanol | C3H8O | −272.8 | 0.4 | 39 | −3.5 | 0.8 | 0.8 | 0.8 | 0.6 | −0.9 | 0.3 |
2-methylpropan-2-ol | C4H10O | −312.5 | 0.8 | 46 | −3.5 | −0.2 | −0.2 | −0.1 | −0.4 | −0.2 | 1.2 |
phenol | C6H6O | −95.7 | 1.1 | 69–74 | −7.8 | −2.8 | −2.7 | −2.8 | −2.8 | −4.9 | −5.6 |
1-naphthol | C10H8O | −27.5 | 1.7 | 75–77 | −7.2 | −1.7 | −1.7 | −1.4 | −2.2 | 2.0 | 0.1 |
dimethyl ether | C2H6O | −184.0 | 0.4 | 39 | 2.6 | 0.7 | 0.7 | 0.5 | 0.9 | 0.7 | 1.6 |
anisole | C7H8O | −69.9 | 1.0 | 78–82 | 0.3 | −0.3 | −0.4 | −0.6 | −0.2 | 0.0 | −0.7 |
methanal | CH 2 O | −109.16 | 0.11 | 39 | 6.5 | 2.1 | 2.1 | 1.9 | 2.8 | 2.7 | 2.3 |
ethanal | C2H4O | −165.5 | 0.3 | 39 | 4.6 | 0.8 | 0.8 | 0.8 | 1.2 | 0.6 | 0.6 |
propanone | C3H6O | −216.1 | 0.4 | 39 | 3.5 | 0.2 | 0.2 | 0.3 | 0.4 | −0.3 | 0.0 |
formic acid | CH2O2 | −378.5 | 0.2 | 39 | 1.9 | 1.3 | 1.3 | 1.2 | 1.2 | 0.2 | −0.6 |
acetic acid | C2H4O2 | −432.8 | 0.6 | 39 | −1.2 | −1.4 | −1.4 | −1.4 | −1.8 | −2.8 | −3.4 |
benzoic acid | C7H6O2 | −294.1 | 1.0 | 83, d | 0.8 | 1.5 | 1.6 | 1.5 | 0.9 | 1.2 | −0.9 |
ammonia | H3N | −45.56 | 0.03 | 39 | −7.2 | −0.2 | −0.1 | −0.2 | −0.5 | −2.8 | −0.6 |
acetonitrile | C2H3N | 74.0 | 0.3 | 46 | 11.0 | 2.2 | 2.4 | 2.4 | 2.8 | 1.2 | 2.0 |
urea | CH4N2O | −237.8 | 0.5 | 84–92 | −5.5 | −2.0 | −2.0 | −2.1 | −2.8 | −5.6 | −3.6 |
piperidine | C5H11N | −47.3 | 0.8 | 93–97 | 2.2 | 2.6 | 2.6 | 2.8 | 2.7 | −0.8 | 1.5 |
pyridine | C5H5N | 140.4 | 0.7 | 46 | 5.5 | 2.0 | 2.0 | 2.0 | 2.6 | 0.6 | 0.8 |
aniline | C6H7N | 87.1 | 1.2 | 98–102 | −3.7 | 0.6 | 0.7 | 0.4 | 0.6 | −1.5 | −0.5 |
nitrobenzene | C6H5NO2 | 66.0 | 1.1 | 102–104,e | 5.6 | −1.7 | −1.8 | −1.5 | −0.4 | 8.5 | 6.6 |
benzamide | C7H7NO | −99.8 | 1.0 | 98,99,105–109 | −2.6 | −1.7 | −1.7 | −1.7 | −2.2 | −2.1 | −2.5 |
standard deviation | 4.6 | 1.4 | 1.4 | 1.4 | 1.5 | 2.5 | 2.0 |
a energy units are kJ·mol−1;
b U represents expanded uncertainty (0.95 level of confidence);
c S, M, L, M-DFT, and S+ refer to “small”, “medum”, “large”, “medium-DFT”, and “small+” schemes, respectively (see Table 1);
d enthalpy of sublimation was evaluated using the NIST ThermoData Engine 10.1 software110 with full list of literature sources available;111
e the enthalpy of combustion reported in Ref. 103 was corrected to −(3086.7 ± 0.7) kJ·mol−1 because the term for adjustment to the standard pressure (estimated to be 6 J·g−1) had an incorrect sign; the resulting liquid-phase standard enthalpy of formation is 11.1 ± 1.0 kJ·mol−1