Published April 29, 2026
| Version v1.0
Dataset
Open
MEMWUW
Description
Excited state energies, ORCA output file and optimised ground state geometry of MEMWUW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(13.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1515/znb-2000-0612 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.881 |
| E(S2) SA-CASSCF / eV | 5.664 |
| E(T1) SA-CASSCF / eV | 3.494 |
| E(T2) SA-CASSCF / eV | 3.755 |
| f(S1) SA-CASSCF | 0.000109006 |
| f(S2) SA-CASSCF | 0.860176327 |
| E(S1) SC-NEVPT2 / eV | 4.127 |
| E(S2) SC-NEVPT2 / eV | 4.163 |
| E(T1) SC-NEVPT2 / eV | 3.571 |
| E(T2) SC-NEVPT2 / eV | 3.922 |
| f(S1) SC-NEVPT2 | 0.000115926 |
| f(S2) SC-NEVPT2 | 0.632253576 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MEMWUW |
| SMILES | NC(=S)NN=C(N)c1ccccn1 |
| InChI | InChI=1S/C7H9N5S/c8-6(11-12-7(9)13)5-3-1-2-4-10-5/h1-4H,(H2,8,11)(H3,9,12,13) |
| Molecular Formula | C7 H9 N5 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MEMWUW&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* |