Published April 29, 2026
| Version v1.0
Dataset
Open
HICSIW
Description
Excited state energies, ORCA output file and optimised ground state geometry of HICSIW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(108.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jp070288f (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.354 |
| E(S2) SA-CASSCF / eV | 5.687 |
| E(T1) SA-CASSCF / eV | 2.91 |
| E(T2) SA-CASSCF / eV | 4.29 |
| f(S1) SA-CASSCF | 0.327353183 |
| f(S2) SA-CASSCF | 0.026271709 |
| E(S1) SC-NEVPT2 / eV | 3.017 |
| E(S2) SC-NEVPT2 / eV | 4.503 |
| E(T1) SC-NEVPT2 / eV | 2.718 |
| E(T2) SC-NEVPT2 / eV | 3.804 |
| f(S1) SC-NEVPT2 | 0.226820682 |
| f(S2) SC-NEVPT2 | 0.020804111 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HICSIW |
| SMILES | CC(C)(C)Sc1ccc(cc1)c1ccc2c3ccc(cc3C(=O)c2c1)c1ccc(SC(C)(C)C)cc1 |
| InChI | InChI=1S/C33H32OS2/c1-32(2,3)35-25-13-7-21(8-14-25)23-11-17-27-28-18-12-24(20-30(28)31(34)29(27)19-23)22-9-15-26(16-10-22)36-33(4,5)6/h7-20H,1-6H3 |
| Molecular Formula | C33 H32 O1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HICSIW&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* |