Published April 29, 2026
| Version v1.0
Dataset
Open
XIHWIV
Description
Excited state energies, ORCA output file and optimised ground state geometry of XIHWIV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(72.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/adfm.200706198 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.221 |
| E(S2) SA-CASSCF / eV | 4.372 |
| E(T1) SA-CASSCF / eV | 2.254 |
| E(T2) SA-CASSCF / eV | 2.894 |
| f(S1) SA-CASSCF | 2.397708008 |
| f(S2) SA-CASSCF | 3.75e-05 |
| E(S1) SC-NEVPT2 / eV | 2.621 |
| E(S2) SC-NEVPT2 / eV | 3.821 |
| E(T1) SC-NEVPT2 / eV | 2.109 |
| E(T2) SC-NEVPT2 / eV | 2.645 |
| f(S1) SC-NEVPT2 | 1.488547838 |
| f(S2) SC-NEVPT2 | 3.28e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XIHWIV |
| SMILES | S1C(=CC=C1C1=CC=C(S1)C1=Cc2ccccc2S1)C1=CC=C(S1)C1=Cc2ccccc2S1 |
| InChI | InChI=1S/C28H16S5/c1-3-7-19-17(5-1)15-27(29-19)25-13-11-23(32-25)21-9-10-22(31-21)24-12-14-26(33-24)28-16-18-6-2-4-8-20(18)30-28/h1-16H |
| Molecular Formula | C28 H16 S5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XIHWIV&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* |