Published April 29, 2026
| Version v1.0
Dataset
Open
TPDSZP
Description
Excited state energies, ORCA output file and optimised ground state geometry of TPDSZP. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0567740877009893 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.908 |
| E(S2) SA-CASSCF / eV | 3.431 |
| E(T1) SA-CASSCF / eV | 2.474 |
| E(T2) SA-CASSCF / eV | 3.263 |
| f(S1) SA-CASSCF | 0.352974094 |
| f(S2) SA-CASSCF | 0.004415351 |
| E(S1) SC-NEVPT2 / eV | 3.17 |
| E(S2) SC-NEVPT2 / eV | 3.468 |
| E(T1) SC-NEVPT2 / eV | 2.474 |
| E(T2) SC-NEVPT2 / eV | 3.32 |
| f(S1) SC-NEVPT2 | 0.384803603 |
| f(S2) SC-NEVPT2 | 0.004463488 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TPDSZP |
| SMILES | S1C(=CC2=S1N(c1ccccc1)C(=C2)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C23H17NS2/c1-4-10-18(11-5-1)22-16-21-17-23(19-12-6-2-7-13-19)25-26(21)24(22)20-14-8-3-9-15-20/h1-17H |
| Molecular Formula | C23 H17 N1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TPDSZP&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* |