Published April 29, 2026
| Version v1.0
Dataset
Open
WUTWOY
Description
Excited state energies, ORCA output file and optimised ground state geometry of WUTWOY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(13.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jm900528d (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.795 |
| E(S2) SA-CASSCF / eV | 5.516 |
| E(T1) SA-CASSCF / eV | 3.236 |
| E(T2) SA-CASSCF / eV | 3.671 |
| f(S1) SA-CASSCF | 0.000127239 |
| f(S2) SA-CASSCF | 0.780563335 |
| E(S1) SC-NEVPT2 / eV | 3.968 |
| E(S2) SC-NEVPT2 / eV | 4.2 |
| E(T1) SC-NEVPT2 / eV | 3.168 |
| E(T2) SC-NEVPT2 / eV | 3.891 |
| f(S1) SC-NEVPT2 | 0.000133029 |
| f(S2) SC-NEVPT2 | 0.594369598 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WUTWOY |
| SMILES | NC(=S)NN=Cc1ncccc1N |
| InChI | InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13) |
| Molecular Formula | C7 H9 N5 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WUTWOY&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* |