Published April 29, 2026
| Version v1.0
Dataset
Open
EROXUE
Description
Excited state energies, ORCA output file and optimised ground state geometry of EROXUE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.poly.2003.09.007 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.515 |
| E(S2) SA-CASSCF / eV | 5.548 |
| E(T1) SA-CASSCF / eV | 3.375 |
| E(T2) SA-CASSCF / eV | 3.469 |
| f(S1) SA-CASSCF | 0.000303479 |
| f(S2) SA-CASSCF | 0.285699629 |
| E(S1) SC-NEVPT2 / eV | 3.597 |
| E(S2) SC-NEVPT2 / eV | 4.368 |
| E(T1) SC-NEVPT2 / eV | 3.511 |
| E(T2) SC-NEVPT2 / eV | 3.599 |
| f(S1) SC-NEVPT2 | 0.000310597 |
| f(S2) SC-NEVPT2 | 0.224937049 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EROXUE |
| SMILES | CC1=CC(=NN1)C=NNC(=S)N1CCCCCC1 |
| InChI | InChI=1S/C12H19N5S/c1-10-8-11(15-14-10)9-13-16-12(18)17-6-4-2-3-5-7-17/h8-9H,2-7H2,1H3,(H,14,15)(H,16,18) |
| Molecular Formula | C12 H19 N5 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EROXUE&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* |