Published April 29, 2026
| Version v1.0
Dataset
Open
KIGSIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of KIGSIE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201301819 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.587 |
| E(S2) SA-CASSCF / eV | 5.677 |
| E(T1) SA-CASSCF / eV | 3.488 |
| E(T2) SA-CASSCF / eV | 4.334 |
| f(S1) SA-CASSCF | 0.005774875 |
| f(S2) SA-CASSCF | 0.128146024 |
| E(S1) SC-NEVPT2 / eV | 2.544 |
| E(S2) SC-NEVPT2 / eV | 2.802 |
| E(T1) SC-NEVPT2 / eV | 2.644 |
| E(T2) SC-NEVPT2 / eV | 3.187 |
| f(S1) SC-NEVPT2 | 0.00352745 |
| f(S2) SC-NEVPT2 | 0.057431871 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KIGSIE |
| SMILES | S1C=CC=C1SC1=C(SC2=CC=CS2)SC(S1)=C1SC(=C(S1)Sc1ccccn1)Sc1ccccn1 |
| InChI | InChI=1S/C24H14N2S10/c1-3-11-25-15(7-1)29-19-20(30-16-8-2-4-12-26-16)34-23(33-19)24-35-21(31-17-9-5-13-27-17)22(36-24)32-18-10-6-14-28-18/h1-14H |
| Molecular Formula | C24 H14 N2 S10 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KIGSIE&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* |