Published April 29, 2026
| Version v1.0
Dataset
Open
ACIVIS
Description
Excited state energies, ORCA output file and optimised ground state geometry of ACIVIS. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b514439f (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.719 |
| E(S2) SA-CASSCF / eV | 2.964 |
| E(T1) SA-CASSCF / eV | 2.531 |
| E(T2) SA-CASSCF / eV | 2.868 |
| f(S1) SA-CASSCF | 0.121185054 |
| f(S2) SA-CASSCF | 0.105457872 |
| E(S1) SC-NEVPT2 / eV | 3.377 |
| E(S2) SC-NEVPT2 / eV | 3.638 |
| E(T1) SC-NEVPT2 / eV | 3.315 |
| E(T2) SC-NEVPT2 / eV | 3.429 |
| f(S1) SC-NEVPT2 | 0.150546315 |
| f(S2) SC-NEVPT2 | 0.129437519 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ACIVIS |
| SMILES | COc1ccccc1C=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C26H23OP/c1-27-26-20-12-11-13-22(26)21-28(23-14-5-2-6-15-23,24-16-7-3-8-17-24)25-18-9-4-10-19-25/h2-21H,1H3 |
| Molecular Formula | C26 H23 O1 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ACIVIS&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* |