Published April 29, 2026
| Version v1.0
Dataset
Open
LOPCOK
Description
Excited state energies, ORCA output file and optimised ground state geometry of LOPCOK. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja5047846 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.201 |
| E(S2) SA-CASSCF / eV | 4.679 |
| E(T1) SA-CASSCF / eV | 4.198 |
| E(T2) SA-CASSCF / eV | 4.33 |
| f(S1) SA-CASSCF | 9.5e-05 |
| f(S2) SA-CASSCF | 0.004413724 |
| E(S1) SC-NEVPT2 / eV | 3.642 |
| E(S2) SC-NEVPT2 / eV | 3.663 |
| E(T1) SC-NEVPT2 / eV | 3.642 |
| E(T2) SC-NEVPT2 / eV | 3.656 |
| f(S1) SC-NEVPT2 | 8.28e-05 |
| f(S2) SC-NEVPT2 | 0.003435624 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LOPCOK |
| SMILES | C1OB- 2(Oc3ccccc3O2)c2ccccc2P+ 1(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C25H20BO3P/c1-3-11-20(12-4-1)30(21-13-5-2-6-14-21)19-27-26(22-15-7-10-18-25(22)30)28-23-16-8-9-17-24(23)29-26/h1-18H,19H2 |
| Molecular Formula | C25 H20 B1 O3 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LOPCOK&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |