Published April 29, 2026
| Version v1.0
Dataset
Open
CIZSOV
Description
Excited state energies, ORCA output file and optimised ground state geometry of CIZSOV. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/jhet.1681 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.247 |
| E(S2) SA-CASSCF / eV | 6.204 |
| E(T1) SA-CASSCF / eV | 3.106 |
| E(T2) SA-CASSCF / eV | 3.237 |
| f(S1) SA-CASSCF | 2.88e-05 |
| f(S2) SA-CASSCF | 0.780621638 |
| E(S1) SC-NEVPT2 / eV | 3.429 |
| E(S2) SC-NEVPT2 / eV | 4.593 |
| E(T1) SC-NEVPT2 / eV | 3.314 |
| E(T2) SC-NEVPT2 / eV | 3.516 |
| f(S1) SC-NEVPT2 | 3.04e-05 |
| f(S2) SC-NEVPT2 | 0.577912158 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CIZSOV |
| SMILES | CC(O)=C1C(=O)NC(=S)N(C1=O)c1cccc(C)c1 |
| InChI | InChI=1S/C13H12N2O3S/c1-7-4-3-5-9(6-7)15-12(18)10(8(2)16)11(17)14-13(15)19/h3-6,16H,1-2H3,(H,14,17,19) |
| Molecular Formula | C13 H12 N2 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CIZSOV&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* |