Published April 29, 2026
| Version v1.0
Dataset
Open
QOJJEF
Description
Excited state energies, ORCA output file and optimised ground state geometry of QOJJEF. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/zaac.200800298 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.475 |
| E(S2) SA-CASSCF / eV | 4.563 |
| E(T1) SA-CASSCF / eV | 4.261 |
| E(T2) SA-CASSCF / eV | 4.441 |
| f(S1) SA-CASSCF | 0.01725607 |
| f(S2) SA-CASSCF | 0.201471403 |
| E(S1) SC-NEVPT2 / eV | 4.273 |
| E(S2) SC-NEVPT2 / eV | 4.292 |
| E(T1) SC-NEVPT2 / eV | 4.134 |
| E(T2) SC-NEVPT2 / eV | 4.234 |
| f(S1) SC-NEVPT2 | 0.016475821 |
| f(S2) SC-NEVPT2 | 0.189510088 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QOJJEF |
| SMILES | Se =P(N=P(Se CC#N)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C26H22N2P2Se2/c27-21-22-32-30(25-17-9-3-10-18-25,26-19-11-4-12-20-26)28-29(31,23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-20H,22H2 |
| Molecular Formula | C26 H22 N2 P2 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QOJJEF&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* |