Published April 29, 2026
| Version v1.0
Dataset
Open
HEFXEW
Description
Excited state energies, ORCA output file and optimised ground state geometry of HEFXEW. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536806000262 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.07 |
| E(S2) SA-CASSCF / eV | 5.481 |
| E(T1) SA-CASSCF / eV | 3.165 |
| E(T2) SA-CASSCF / eV | 3.897 |
| f(S1) SA-CASSCF | 0.000112836 |
| f(S2) SA-CASSCF | 0.474223991 |
| E(S1) SC-NEVPT2 / eV | 3.939 |
| E(S2) SC-NEVPT2 / eV | 4.261 |
| E(T1) SC-NEVPT2 / eV | 3.089 |
| E(T2) SC-NEVPT2 / eV | 3.926 |
| f(S1) SC-NEVPT2 | 0.000109202 |
| f(S2) SC-NEVPT2 | 0.368674649 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HEFXEW |
| SMILES | NC(=S)N1N=C(CC1c1ccccc1)C1=CC=CS1 |
| InChI | InChI=1S/C14H13N3S2/c15-14(18)17-12(10-5-2-1-3-6-10)9-11(16-17)13-7-4-8-19-13/h1-8,12H,9H2,(H2,15,18) |
| Molecular Formula | C14 H13 N3 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HEFXEW&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* |