Published April 29, 2026
| Version v1.0
Dataset
Open
FEGBEZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of FEGBEZ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejic.200400664 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.211 |
| E(S2) SA-CASSCF / eV | 3.427 |
| E(T1) SA-CASSCF / eV | 3.091 |
| E(T2) SA-CASSCF / eV | 3.391 |
| f(S1) SA-CASSCF | 0.081327521 |
| f(S2) SA-CASSCF | 0.003940901 |
| E(S1) SC-NEVPT2 / eV | 3.351 |
| E(S2) SC-NEVPT2 / eV | 3.368 |
| E(T1) SC-NEVPT2 / eV | 3.32 |
| E(T2) SC-NEVPT2 / eV | 3.338 |
| f(S1) SC-NEVPT2 | 0.085316153 |
| f(S2) SC-NEVPT2 | 0.003853896 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FEGBEZ |
| SMILES | C(c1ccccc1)P(c1ccccc1)(c1ccccc1)=C1C=Cc2ccccc12 |
| InChI | InChI=1S/C28H23P/c1-4-12-23(13-5-1)22-29(25-15-6-2-7-16-25,26-17-8-3-9-18-26)28-21-20-24-14-10-11-19-27(24)28/h1-21H,22H2 |
| Molecular Formula | C28 H23 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEGBEZ&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* |