Published April 29, 2026
| Version v1.0
Dataset
Open
HITTOU
Description
Excited state energies, ORCA output file and optimised ground state geometry of HITTOU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(52.3 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:348cbd41eec4b7c72de91f2da337b903
|
52.3 MB | Download |
|
md5:ce2405f5187d1b183e196363e108dd94
|
2.3 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cm070956+ (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.536 |
| E(S2) SA-CASSCF / eV | 5.455 |
| E(T1) SA-CASSCF / eV | 4.078 |
| E(T2) SA-CASSCF / eV | 4.486 |
| f(S1) SA-CASSCF | 0.05981864 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 2.746 |
| E(S2) SC-NEVPT2 / eV | 3.623 |
| E(T1) SC-NEVPT2 / eV | 2.526 |
| E(T2) SC-NEVPT2 / eV | 4.496 |
| f(S1) SC-NEVPT2 | 0.036219478 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HITTOU |
| SMILES | CCCCN1C=C2SC(SC2=C1)=C1SC2=CN(CCCC)C=C2S1 |
| InChI | InChI=1S/C18H22N2S4/c1-3-5-7-19-9-13-14(10-19)22-17(21-13)18-23-15-11-20(8-6-4-2)12-16(15)24-18/h9-12H,3-8H2,1-2H3 |
| Molecular Formula | C18 H22 N2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HITTOU&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* |