Published April 29, 2026
| Version v1.0
Dataset
Open
TPPTHK
Description
Excited state energies, ORCA output file and optimised ground state geometry of TPPTHK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(37.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/j19670001913 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.769 |
| E(S2) SA-CASSCF / eV | 4.984 |
| E(T1) SA-CASSCF / eV | 3.846 |
| E(T2) SA-CASSCF / eV | 4.312 |
| f(S1) SA-CASSCF | 0.000120205 |
| f(S2) SA-CASSCF | 0.000804231 |
| E(S1) SC-NEVPT2 / eV | 4.021 |
| E(S2) SC-NEVPT2 / eV | 4.096 |
| E(T1) SC-NEVPT2 / eV | 3.546 |
| E(T2) SC-NEVPT2 / eV | 3.833 |
| f(S1) SC-NEVPT2 | 0.000101343 |
| f(S2) SC-NEVPT2 | 0.000660899 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TPPTHK |
| SMILES | S=C=C=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C20H15PS/c22-17-16-21(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H |
| Molecular Formula | C20 H15 P1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TPPTHK&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* |