Published April 29, 2026
| Version v1.0
Dataset
Open
TANZUE
Description
Excited state energies, ORCA output file and optimised ground state geometry of TANZUE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.inoche.2005.03.012 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.344 |
| E(S2) SA-CASSCF / eV | 6.246 |
| E(T1) SA-CASSCF / eV | 3.585 |
| E(T2) SA-CASSCF / eV | 3.633 |
| f(S1) SA-CASSCF | 0.001208452 |
| f(S2) SA-CASSCF | 0.053689374 |
| E(S1) SC-NEVPT2 / eV | 2.783 |
| E(S2) SC-NEVPT2 / eV | 4.419 |
| E(T1) SC-NEVPT2 / eV | 3.37 |
| E(T2) SC-NEVPT2 / eV | 3.634 |
| f(S1) SC-NEVPT2 | 0.000629428 |
| f(S2) SC-NEVPT2 | 0.037982085 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TANZUE |
| SMILES | N#CCCSC1=CSC(S1)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C11H9NS7/c12-2-1-3-13-7-6-16-10(17-7)11-18-8-9(19-11)15-5-4-14-8/h6H,1,3-5H2 |
| Molecular Formula | C11 H9 N1 S7 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TANZUE&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* |