Published April 29, 2026
| Version v1.0
Dataset
Open
IZAQAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of IZAQAC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C1CP21507H (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.748 |
| E(S2) SA-CASSCF / eV | 6.821 |
| E(T1) SA-CASSCF / eV | 4.224 |
| E(T2) SA-CASSCF / eV | 4.498 |
| f(S1) SA-CASSCF | 0.019572642 |
| f(S2) SA-CASSCF | 0.030874243 |
| E(S1) SC-NEVPT2 / eV | 4.069 |
| E(S2) SC-NEVPT2 / eV | 5.409 |
| E(T1) SC-NEVPT2 / eV | 3.857 |
| E(T2) SC-NEVPT2 / eV | 4.313 |
| f(S1) SC-NEVPT2 | 0.018419303 |
| f(S2) SC-NEVPT2 | 0.018420629 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IZAQAC |
| SMILES | CC(C)(C)c1ccc2SC(Sc2c1)=C1Sc2ccc(cc2S1)C(C)(C)C |
| InChI | InChI=1S/C22H24S4/c1-21(2,3)13-7-9-15-17(11-13)25-19(23-15)20-24-16-10-8-14(22(4,5)6)12-18(16)26-20/h7-12H,1-6H3 |
| Molecular Formula | C22 H24 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IZAQAC&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* |