Published April 29, 2026
| Version v1.0
Dataset
Open
BUSFIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of BUSFIE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(46.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cber.19831160611 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.445 |
| E(S2) SA-CASSCF / eV | 2.921 |
| E(T1) SA-CASSCF / eV | 2.327 |
| E(T2) SA-CASSCF / eV | 2.723 |
| f(S1) SA-CASSCF | 0.064623796 |
| f(S2) SA-CASSCF | 0.06768087 |
| E(S1) SC-NEVPT2 / eV | 3.028 |
| E(S2) SC-NEVPT2 / eV | 3.232 |
| E(T1) SC-NEVPT2 / eV | 2.974 |
| E(T2) SC-NEVPT2 / eV | 3.217 |
| f(S1) SC-NEVPT2 | 0.080034254 |
| f(S2) SC-NEVPT2 | 0.074883445 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BUSFIE |
| SMILES | C1CC(C1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C22H21P/c1-4-11-19(12-5-1)23(22-17-10-18-22,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2 |
| Molecular Formula | C22 H21 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BUSFIE&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* |