Published April 29, 2026
| Version v1.0
Dataset
Open
GEHRIU
Description
Excited state energies, ORCA output file and optimised ground state geometry of GEHRIU. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1515/znb-1988-0202 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.602 |
| E(S2) SA-CASSCF / eV | 3.833 |
| E(T1) SA-CASSCF / eV | 3.438 |
| E(T2) SA-CASSCF / eV | 3.762 |
| f(S1) SA-CASSCF | 0.089893633 |
| f(S2) SA-CASSCF | 0.047245626 |
| E(S1) SC-NEVPT2 / eV | 4.106 |
| E(S2) SC-NEVPT2 / eV | 4.346 |
| E(T1) SC-NEVPT2 / eV | 4.029 |
| E(T2) SC-NEVPT2 / eV | 4.291 |
| f(S1) SC-NEVPT2 | 0.102462522 |
| f(S2) SC-NEVPT2 | 0.053561132 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GEHRIU |
| SMILES | c1ccc(cc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C24H20NP/c1-5-13-21(14-6-1)25-26(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H |
| Molecular Formula | C24 H20 N1 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GEHRIU&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* |