Published April 29, 2026
| Version v1.0
Dataset
Open
RIFHIX
Description
Excited state energies, ORCA output file and optimised ground state geometry of RIFHIX. Full dataset available here: BenchmarkSet1500.csv.
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 | 2.613 |
| E(S2) SA-CASSCF / eV | 5.564 |
| E(T1) SA-CASSCF / eV | 2.466 |
| E(T2) SA-CASSCF / eV | 2.689 |
| f(S1) SA-CASSCF | 0.000190179 |
| f(S2) SA-CASSCF | 0.914195076 |
| E(S1) SC-NEVPT2 / eV | 2.761 |
| E(S2) SC-NEVPT2 / eV | 3.994 |
| E(T1) SC-NEVPT2 / eV | 2.627 |
| E(T2) SC-NEVPT2 / eV | 2.955 |
| f(S1) SC-NEVPT2 | 0.000201006 |
| f(S2) SC-NEVPT2 | 0.656177071 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RIFHIX |
| SMILES | CN(C=Se )c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C8H8N2O2Se/c1-9(6-13)7-2-4-8(5-3-7)10(11)12/h2-6H,1H3 |
| Molecular Formula | C8 H8 N2 O2 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RIFHIX&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* |