Published April 29, 2026
| Version v1.0
Dataset
Open
PSBTTP
Description
Excited state energies, ORCA output file and optimised ground state geometry of PSBTTP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(39.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja00508a016 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.806 |
| E(S2) SA-CASSCF / eV | 5.962 |
| E(T1) SA-CASSCF / eV | 4.342 |
| E(T2) SA-CASSCF / eV | 4.405 |
| f(S1) SA-CASSCF | 0.008655035 |
| f(S2) SA-CASSCF | 0.004325389 |
| E(S1) SC-NEVPT2 / eV | 5.43 |
| E(S2) SC-NEVPT2 / eV | 5.611 |
| E(T1) SC-NEVPT2 / eV | 4.387 |
| E(T2) SC-NEVPT2 / eV | 4.439 |
| f(S1) SC-NEVPT2 | 0.008094732 |
| f(S2) SC-NEVPT2 | 0.004070805 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PSBTTP |
| SMILES | S1c2ccccc2SP21(Sc1ccccc1S2)c1ccccc1 |
| InChI | InChI=1S/C18H13PS4/c1-2-8-14(9-3-1)19(20-15-10-4-5-11-16(15)21-19)22-17-12-6-7-13-18(17)23-19/h1-13H |
| Molecular Formula | C18 H13 P1 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PSBTTP&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* |