Published April 29, 2026
| Version v1.0
Dataset
Open
ASIHIT
Description
Excited state energies, ORCA output file and optimised ground state geometry of ASIHIT. 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 | 4.52 |
| E(S2) SA-CASSCF / eV | 5.265 |
| E(T1) SA-CASSCF / eV | 3.534 |
| E(T2) SA-CASSCF / eV | 4.089 |
| f(S1) SA-CASSCF | 0.051406053 |
| f(S2) SA-CASSCF | 0.072857772 |
| E(S1) SC-NEVPT2 / eV | 2.903 |
| E(S2) SC-NEVPT2 / eV | 3.065 |
| E(T1) SC-NEVPT2 / eV | 3.068 |
| E(T2) SC-NEVPT2 / eV | 3.085 |
| f(S1) SC-NEVPT2 | 0.033019891 |
| f(S2) SC-NEVPT2 | 0.042409939 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ASIHIT |
| SMILES | CC(=O)Oc1ccc(cc1)C1=C(C)SC(S1)=C1SC2=C(S1)Se CCCSe 2 |
| InChI | InChI=1S/C18H16O2S4Se2/c1-10-14(12-4-6-13(7-5-12)20-11(2)19)22-15(21-10)16-23-17-18(24-16)26-9-3-8-25-17/h4-7H,3,8-9H2,1-2H3 |
| Molecular Formula | C18 H16 O2 S4 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ASIHIT&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* |