Density functional: revTPSS0
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||
---|---|---|---|---|---|---|---|---|
1 | p2 | p2p | 1 | -1 | 167.2 | 5.99 | 6.06 | 6.10 |
2 | p4 | p4p | 1 | -1 | 192.9 | 8.28 | 8.48 | 8.51 |
3 | p6 | p6p | 1 | -1 | 209.2 | 9.66 | 9.86 | 9.91 |
4 | p8 | p8p | 1 | -1 | 219.2 | 10.87 | 11.08 | 11.14 |
5 | nh3 | nh3p | 1 | -1 | 211.9 | 2.95 | 2.98 | 3.13 |
6 | h2o | h2op | 1 | -1 | 171.4 | 2.80 | 2.81 | 2.93 |
7 | c2h2 | c2h2p | 1 | -1 | 157.4 | 5.32 | 5.38 | 5.52 |
8 | sih4 | sih4p | 1 | -1 | 156.9 | 1.98 | 2.14 | 2.35 |
9 | ph3 | ph3p | 1 | -1 | 192.8 | 5.03 | 5.27 | 5.35 |
10 | h2s | h2sp | 1 | -1 | 174.3 | 3.29 | 3.34 | 3.56 |
11 | hcl | hclp | 1 | -1 | 137.8 | 2.41 | 2.43 | 2.62 |
12 | h2 | h2p | 1 | -1 | 106.2 | 1.65 | 1.65 | 1.73 |
13 | c2f6 | c2f6p | 1 | -1 | 120.8 | 3.23 | 3.68 | 3.50 |
14 | ethanol | ethanolp | 1 | -1 | 191.9 | 2.10 | 2.43 | 2.46 |
15 | ch3cooh | ch3coohp | 1 | -1 | 190.9 | 3.49 | 3.76 | 3.76 |
16 | gly | glyp | 1 | -1 | 218.2 | 2.79 | 3.10 | 3.20 |
17 | phenol | phenolp | 1 | -1 | 200.4 | 5.59 | 6.02 | 5.91 |
18 | ass | assp | 1 | -1 | 210.2 | 5.15 | 5.36 | 5.36 |
19 | ch2s | ch2sp | 1 | -1 | 188.3 | 4.22 | 4.36 | 4.56 |
20 | si2h6 | si2h6p | 1 | -1 | 181.9 | 5.09 | 5.24 | 5.15 |
21 | cys | cysp | 1 | -1 | 221.3 | 2.40 | 3.06 | 2.94 |
22 | phosphapyrrol | phosphapyrrolp | 1 | -1 | 219.6 | 5.12 | 5.50 | 5.70 |
23 | A | Ap | 1 | -1 | 192.9 | 4.16 | 5.00 | 5.06 |
24 | T | Tp | 1 | -1 | 210.7 | 3.65 | 3.92 | 4.01 |
25 | G | Gp | 1 | -1 | 236.0 | 4.06 | 4.49 | 4.55 |
26 | C | Cp | 1 | -1 | 235.1 | 3.85 | 4.34 | 4.27 |
MD | 4.43 | 4.68 | 4.74 | |||||
MAD | 4.43 | 4.68 | 4.74 | |||||
RMSD | 4.96 | 5.19 | 5.24 |