Published April 29, 2026
| Version v1.0
Dataset
Open
WERPUE
Description
Excited state energies, ORCA output file and optimised ground state geometry of WERPUE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(26.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270193012533 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.644 |
| E(S2) SA-CASSCF / eV | 5.17 |
| E(T1) SA-CASSCF / eV | 2.468 |
| E(T2) SA-CASSCF / eV | 3.432 |
| f(S1) SA-CASSCF | 0.780752649 |
| f(S2) SA-CASSCF | 0.663454965 |
| E(S1) SC-NEVPT2 / eV | 3.618 |
| E(S2) SC-NEVPT2 / eV | 4.495 |
| E(T1) SC-NEVPT2 / eV | 2.748 |
| E(T2) SC-NEVPT2 / eV | 3.468 |
| f(S1) SC-NEVPT2 | 0.608219441 |
| f(S2) SC-NEVPT2 | 0.57690149 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WERPUE |
| SMILES | OCCn1c(C=Cc2ccccc2)ncc1N(=O)=O |
| InChI | InChI=1S/C13H13N3O3/c17-9-8-15-12(14-10-13(15)16(18)19)7-6-11-4-2-1-3-5-11/h1-7,10,17H,8-9H2 |
| Molecular Formula | C13 H13 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WERPUE&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* |