Published April 29, 2026
| Version v1.0
Dataset
Open
TUCHAB
Description
Excited state energies, ORCA output file and optimised ground state geometry of TUCHAB. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.inoche.2009.05.036 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.62 |
| E(S2) SA-CASSCF / eV | 6.169 |
| E(T1) SA-CASSCF / eV | 3.474 |
| E(T2) SA-CASSCF / eV | 3.556 |
| f(S1) SA-CASSCF | 0.091280639 |
| f(S2) SA-CASSCF | 0.163353474 |
| E(S1) SC-NEVPT2 / eV | 2.523 |
| E(S2) SC-NEVPT2 / eV | 2.662 |
| E(T1) SC-NEVPT2 / eV | 3.315 |
| E(T2) SC-NEVPT2 / eV | 3.549 |
| f(S1) SC-NEVPT2 | 0.049845735 |
| f(S2) SC-NEVPT2 | 0.070501306 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TUCHAB |
| SMILES | CCCCSC1=C(SCCCC)SC(S1)=C1SC2=C(SCCOCCSC(=C(SCCOCCS2)C#N)C#N)S1 |
| InChI | InChI=1S/C26H34N2O2S10/c1-3-5-11-33-21-22(34-12-6-4-2)38-25(37-21)26-39-23-24(40-26)36-16-10-30-8-14-32-20(18-28)19(17-27)31-13-7-29-9-15-35-23/h3-16H2,1-2H3 |
| Molecular Formula | C26 H34 N2 O2 S10 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TUCHAB&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* |