Published April 29, 2026
| Version v1.0
Dataset
Open
XIDZUI
Description
Excited state energies, ORCA output file and optimised ground state geometry of XIDZUI. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/adsc.201701516 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.233 |
| E(S2) SA-CASSCF / eV | 5.871 |
| E(T1) SA-CASSCF / eV | 3.574 |
| E(T2) SA-CASSCF / eV | 4.496 |
| f(S1) SA-CASSCF | 0.063497648 |
| f(S2) SA-CASSCF | 0.846920329 |
| E(S1) SC-NEVPT2 / eV | 3.936 |
| E(S2) SC-NEVPT2 / eV | 4.222 |
| E(T1) SC-NEVPT2 / eV | 3.119 |
| E(T2) SC-NEVPT2 / eV | 4.028 |
| f(S1) SC-NEVPT2 | 0.051229009 |
| f(S2) SC-NEVPT2 | 0.567865598 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XIDZUI |
| SMILES | O=C1CC2c3ccccc3C(=C2c2cc3OCOc3cc12)c1ccccc1 |
| InChI | InChI=1S/C24H16O3/c25-20-10-18-15-8-4-5-9-16(15)23(14-6-2-1-3-7-14)24(18)19-12-22-21(11-17(19)20)26-13-27-22/h1-9,11-12,18H,10,13H2 |
| Molecular Formula | C24 H16 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XIDZUI&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* |