Published April 29, 2026
| Version v1.0
Dataset
Open
ASIHEP
Description
Excited state energies, ORCA output file and optimised ground state geometry of ASIHEP. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b308514g (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.471 |
| E(S2) SA-CASSCF / eV | 5.759 |
| E(T1) SA-CASSCF / eV | 4.035 |
| E(T2) SA-CASSCF / eV | 4.257 |
| f(S1) SA-CASSCF | 0.344873684 |
| f(S2) SA-CASSCF | 0.009755113 |
| E(S1) SC-NEVPT2 / eV | 3.35 |
| E(S2) SC-NEVPT2 / eV | 5.239 |
| E(T1) SC-NEVPT2 / eV | 2.861 |
| E(T2) SC-NEVPT2 / eV | 4.197 |
| f(S1) SC-NEVPT2 | 0.211171023 |
| f(S2) SC-NEVPT2 | 0.008874095 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ASIHEP |
| SMILES | CC(=O)Oc1ccc(cc1)C1=C(C)SC(S1)=C1Sc2ccccc2S1 |
| InChI | InChI=1S/C19H14O2S4/c1-11-17(13-7-9-14(10-8-13)21-12(2)20)25-18(22-11)19-23-15-5-3-4-6-16(15)24-19/h3-10H,1-2H3 |
| Molecular Formula | C19 H14 O2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ASIHEP&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* |