Published April 29, 2026
| Version v1.0
Dataset
Open
ETINIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of ETINIE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(17.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536804005355 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.228 |
| E(S2) SA-CASSCF / eV | 6.263 |
| E(T1) SA-CASSCF / eV | 3.06 |
| E(T2) SA-CASSCF / eV | 3.309 |
| f(S1) SA-CASSCF | 7.37e-06 |
| f(S2) SA-CASSCF | 0.508013927 |
| E(S1) SC-NEVPT2 / eV | 3.371 |
| E(S2) SC-NEVPT2 / eV | 4.918 |
| E(T1) SC-NEVPT2 / eV | 3.25 |
| E(T2) SC-NEVPT2 / eV | 3.536 |
| f(S1) SC-NEVPT2 | 7.69e-06 |
| f(S2) SC-NEVPT2 | 0.398906651 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ETINIE |
| SMILES | CCNC(=S)NC(=O)c1ccccc1 |
| InChI | InChI=1S/C10H12N2OS/c1-2-11-10(14)12-9(13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,11,12,13,14) |
| Molecular Formula | C10 H12 N2 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ETINIE&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* |