Published April 29, 2026
| Version v1.0
Dataset
Open
PYCBSA
Description
Excited state energies, ORCA output file and optimised ground state geometry of PYCBSA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(20.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S056774087600695X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.326 |
| E(S2) SA-CASSCF / eV | 4.153 |
| E(T1) SA-CASSCF / eV | 2.422 |
| E(T2) SA-CASSCF / eV | 3.95 |
| f(S1) SA-CASSCF | 0.32733945 |
| f(S2) SA-CASSCF | 0.022843141 |
| E(S1) SC-NEVPT2 / eV | 3.656 |
| E(S2) SC-NEVPT2 / eV | 4.541 |
| E(T1) SC-NEVPT2 / eV | 3.196 |
| E(T2) SC-NEVPT2 / eV | 4.23 |
| f(S1) SC-NEVPT2 | 0.359832187 |
| f(S2) SC-NEVPT2 | 0.024976801 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PYCBSA |
| SMILES | Clc1ccc(cc1)S(=O)(=O)N- n+ 1ccccc1 |
| InChI | InChI=1S/C11H9ClN2O2S/c12-10-4-6-11(7-5-10)17(15,16)13-14-8-2-1-3-9-14/h1-9H |
| Molecular Formula | C11 H9 Cl1 N2 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PYCBSA&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* |