Published April 29, 2026
| Version v1.0
Dataset
Open
PAWMUW
Description
Excited state energies, ORCA output file and optimised ground state geometry of PAWMUW. Full dataset available here: BenchmarkSet1500.csv.
Files
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(49.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2005.08.107 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.721 |
| E(S2) SA-CASSCF / eV | 6.165 |
| E(T1) SA-CASSCF / eV | 2.174 |
| E(T2) SA-CASSCF / eV | 4.682 |
| f(S1) SA-CASSCF | 0.605553293 |
| f(S2) SA-CASSCF | 0.008818839 |
| E(S1) SC-NEVPT2 / eV | 3.561 |
| E(S2) SC-NEVPT2 / eV | 4.017 |
| E(T1) SC-NEVPT2 / eV | 2.544 |
| E(T2) SC-NEVPT2 / eV | 4.244 |
| f(S1) SC-NEVPT2 | 0.425211351 |
| f(S2) SC-NEVPT2 | 0.005093771 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PAWMUW |
| SMILES | CC(=O)N1N=C(Nc2ccccc2)SC1C1=C(O- )ON=N+ 1c1ccccc1 |
| InChI | InChI=1S/C18H15N5O3S/c1-12(24)22-16(27-18(20-22)19-13-8-4-2-5-9-13)15-17(25)26-21-23(15)14-10-6-3-7-11-14/h2-11,16H,1H3,(H-,19,20,21,25) |
| Molecular Formula | C18 H15 N5 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PAWMUW&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* |