Published April 29, 2026
| Version v1.0
Dataset
Open
RIFHET
Description
Excited state energies, ORCA output file and optimised ground state geometry of RIFHET. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/om960883w (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.667 |
| E(S2) SA-CASSCF / eV | 5.451 |
| E(T1) SA-CASSCF / eV | 2.504 |
| E(T2) SA-CASSCF / eV | 2.737 |
| f(S1) SA-CASSCF | 0.000104184 |
| f(S2) SA-CASSCF | 0.505582608 |
| E(S1) SC-NEVPT2 / eV | 2.707 |
| E(S2) SC-NEVPT2 / eV | 4.254 |
| E(T1) SC-NEVPT2 / eV | 2.564 |
| E(T2) SC-NEVPT2 / eV | 2.876 |
| f(S1) SC-NEVPT2 | 0.000105771 |
| f(S2) SC-NEVPT2 | 0.394552441 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RIFHET |
| SMILES | Se =CN(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C13H11NSe/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H |
| Molecular Formula | C13 H11 N1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RIFHET&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* |