Table 1.
Stationary points and Zero Point Energies calculated using RCCSD(T)-F12a method in this work and comparison with previous results (with the basis set used in parenthesis). All energies are in meV relative to the reactants in their equilibrium configuration. In the E+ZPE column, the quantity in parenthesis corresponds to the energy of reactants including ZPE.
| Method | Energy | ZPE | E+ZPE |
|---|---|---|---|
| H2CO+OH | |||
| This work VDZ-F12 |
0.0 | 957.0 | 957.0 (0.0) |
| CCSD(T)24 aug-cc-pVTZ |
0.0 | 954.0 | 954.0 (0.0) |
| MP423 6-311++G(3df,3pd) |
0.0 | 971.5 | 971.5 (0.0) |
| MP222 aug-cc-pVDZ |
0.0 | 960.9 | 960.9 (0.0) |
| H2CO…OH | |||
| This work | -235.8 | 1045.8 | 810.0 (-147.0) |
| CCSD(T)24 | -244.2 | 1041.3 | 797.1 (-156.9) |
| MP423 | -157.8 | 1042.5 | 884.7 (- 86.8) |
| MP222 | -227.0 | 1041.8 | 814.8 (-146.1) |
| Saddle point | |||
| This work | 27.1 | 949.4 | 976.5 (19.5) |
| CCSD(T)24 | 2.4 × 10−2 | 948.8 | 948.8 (- 5.2) |
| MP423 | 70.1 | 932.4 | 1003.1 (31.6) |
| MP222 | 203.1 | 930.9 | 1134.0 (173.1) |
| HCO…H2O | |||
| This work | -1420.1 | 973.4 | -446.7 (-1403.7) |
| CCSD(T)24 | – | – | – (–) |
| MP423 | -1450.3 | 1028.7 | -421.7 (-1393.2) |
| MP222 | -1582.6 | 983.7 | -598.9 (-1559.8) |
| HCO+H2O | |||
| This work | -1301.1 | 937.9 | -363.3 (-1320.3) |
| CCSD(T)24 | -1260.6 | 934.3 | -326.3 (-1280.3) |
| MP423 | -1387.7 | 950.6 | -437.1 (-1408.6) |
| MP222 | -1456.2 | 937.1 | -219.1 (-1180.0) |