Table 2. List of 21 Molecules Used for Benchmarking the ICE TGen and TVar Parametersa.
| molecule | FCI | CCSD | CCSD(T) | CCSDT | CCSDT(Q) |
|---|---|---|---|---|---|
| H2 | –1.163673 | –1.163673 | |||
| LiH | –8.014803 | –8.014792 | –8.014792 | –8.014803 | –8.014803 |
| BeH | –15.189297 | ||||
| BH | –25.216401 | –25.213458 | –25.214831 | –25.215255 | –25.215307 |
| CH | –38.382084 | ||||
| NH | –55.026422 | –55.009514 | –55.016383 | –55.024254 | –55.024839 |
| OH | –75.561655 | ||||
| FH | –100.230595 | –100.226228 | –100.228149 | –100.228246 | –100.228660 |
| Li2 | –14.901465 | –14.901405 | –14.901460 | –14.901463 | –14.901465 |
| Be2 | –23.235159 | –23.234835 | –23.235080 | –23.235136 | –23.235153 |
| Li2 | –14.900671 | ||||
| Be2 | –29.2343 | ||||
| B2 | –49.252200 | –49.228166 | –49.243773 | –49.246299 | –49.249561 |
| C2 | –75.730031 | –75.697370 | –75.726797 | –75.726013 | –75.731056 |
| N2 | –109.016590 | –109.005099 | –109.014143 | –109.014165 | –109.016627 |
| O2 | –149.672045 | ||||
| F2 | –198.757772 | –198.750591 | –198.756217 | –198.756318 | –198.757841 |
| CH4 | –40.322818 | –40.319708 | –40.322373 | –40.322699 | –40.322813 |
| NH3 | –56.403537 | –56.398826 | –56.402861 | –56.403180 | –56.403544 |
| H2O | –76.242083 | –76.238216 | –76.241384 | –76.241591 | –76.242139 |
| HF | –100.228876 | –100.226235 | –100.228226 | –100.228349 | –100.228805 |
a
The FCI and coupled-cluster energies for closed shell molecules is also shown.