Published April 29, 2026
| Version v1.0
Dataset
Open
EXIWIS
Description
Excited state energies, ORCA output file and optimised ground state geometry of EXIWIS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(20.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536811030297 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.115 |
| E(S2) SA-CASSCF / eV | 5.618 |
| E(T1) SA-CASSCF / eV | 2.722 |
| E(T2) SA-CASSCF / eV | 4.157 |
| f(S1) SA-CASSCF | 0.217413568 |
| f(S2) SA-CASSCF | 0.675379413 |
| E(S1) SC-NEVPT2 / eV | 4.053 |
| E(S2) SC-NEVPT2 / eV | 4.653 |
| E(T1) SC-NEVPT2 / eV | 2.836 |
| E(T2) SC-NEVPT2 / eV | 3.81 |
| f(S1) SC-NEVPT2 | 0.197791229 |
| f(S2) SC-NEVPT2 | 0.487273409 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EXIWIS |
| SMILES | Cc1ccc(cc1)N=CC1=CC=C(S1)N(=O)=O |
| InChI | InChI=1S/C12H10N2O2S/c1-9-2-4-10(5-3-9)13-8-11-6-7-12(17-11)14(15)16/h2-8H,1H3 |
| Molecular Formula | C12 H10 N2 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EXIWIS&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* |