Published April 29, 2026
| Version v1.0
Dataset
Open
EROZUG
Description
Excited state energies, ORCA output file and optimised ground state geometry of EROZUG. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.poly.2003.09.025 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.297 |
| E(S2) SA-CASSCF / eV | 5.267 |
| E(T1) SA-CASSCF / eV | 3.093 |
| E(T2) SA-CASSCF / eV | 3.338 |
| f(S1) SA-CASSCF | 0.000137616 |
| f(S2) SA-CASSCF | 0.50634803 |
| E(S1) SC-NEVPT2 / eV | 3.369 |
| E(S2) SC-NEVPT2 / eV | 4.576 |
| E(T1) SC-NEVPT2 / eV | 3.246 |
| E(T2) SC-NEVPT2 / eV | 3.343 |
| f(S1) SC-NEVPT2 | 0.000140623 |
| f(S2) SC-NEVPT2 | 0.439919903 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EROZUG |
| SMILES | CC(=NNC(=S)SCc1ccccn1)C1=CC=CN1 |
| InChI | InChI=1S/C13H14N4S2/c1-10(12-6-4-8-15-12)16-17-13(18)19-9-11-5-2-3-7-14-11/h2-8,15H,9H2,1H3,(H,17,18) |
| Molecular Formula | C13 H14 N4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EROZUG&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* |