Published April 29, 2026
| Version v1.0
Dataset
Open
NIFJUI
Description
Excited state energies, ORCA output file and optimised ground state geometry of NIFJUI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(38.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b701617d (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.293 |
| E(S2) SA-CASSCF / eV | 5.828 |
| E(T1) SA-CASSCF / eV | 3.214 |
| E(T2) SA-CASSCF / eV | 3.592 |
| f(S1) SA-CASSCF | 0.003153387 |
| f(S2) SA-CASSCF | 0.08815087 |
| E(S1) SC-NEVPT2 / eV | 2.602 |
| E(S2) SC-NEVPT2 / eV | 3.954 |
| E(T1) SC-NEVPT2 / eV | 3.174 |
| E(T2) SC-NEVPT2 / eV | 3.377 |
| f(S1) SC-NEVPT2 | 0.001550145 |
| f(S2) SC-NEVPT2 | 0.059811809 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NIFJUI |
| SMILES | CSC1=C(SC(S1)=C1SC2=C(SCCS2)S1)C1=NC(C)CO1 |
| InChI | InChI=1S/C13H13NOS7/c1-6-5-15-8(14-6)7-9(16-2)20-12(19-7)13-21-10-11(22-13)18-4-3-17-10/h6H,3-5H2,1-2H3 |
| Molecular Formula | C13 H13 N1 O1 S7 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NIFJUI&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* |