Published April 29, 2026
| Version v1.0
Dataset
Open
NOSWAT
Description
Excited state energies, ORCA output file and optimised ground state geometry of NOSWAT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108768197012135 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.638 |
| E(S2) SA-CASSCF / eV | 7.06 |
| E(T1) SA-CASSCF / eV | 4.261 |
| E(T2) SA-CASSCF / eV | 4.684 |
| f(S1) SA-CASSCF | 0.017819415 |
| f(S2) SA-CASSCF | 0.02853559 |
| E(S1) SC-NEVPT2 / eV | 4.427 |
| E(S2) SC-NEVPT2 / eV | 5.367 |
| E(T1) SC-NEVPT2 / eV | 4.097 |
| E(T2) SC-NEVPT2 / eV | 4.391 |
| f(S1) SC-NEVPT2 | 0.016962529 |
| f(S2) SC-NEVPT2 | 0.017894977 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NOSWAT |
| SMILES | O=C1N(Nc2ccccc2)C(=O)c2ccccc12 |
| InChI | InChI=1S/C14H10N2O2/c17-13-11-8-4-5-9-12(11)14(18)16(13)15-10-6-2-1-3-7-10/h1-9,15H |
| Molecular Formula | C14 H10 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NOSWAT&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* |