Published April 29, 2026
| Version v1.0
Dataset
Open
TBPMTK10
Description
Excited state energies, ORCA output file and optimised ground state geometry of TBPMTK10. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(34.2 MB)
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md5:db1e789255c6d9f24ad14e94a6c6d086
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md5:2386e4e258b6124a98577544e5ca9c10
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cber.19791120738 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.291 |
| E(S2) SA-CASSCF / eV | 5.485 |
| E(T1) SA-CASSCF / eV | 2.158 |
| E(T2) SA-CASSCF / eV | 3.717 |
| f(S1) SA-CASSCF | 8.8e-08 |
| f(S2) SA-CASSCF | 8.11e-06 |
| E(S1) SC-NEVPT2 / eV | 2.267 |
| E(S2) SC-NEVPT2 / eV | 5.559 |
| E(T1) SC-NEVPT2 / eV | 2.155 |
| E(T2) SC-NEVPT2 / eV | 3.869 |
| f(S1) SC-NEVPT2 | 8.7e-08 |
| f(S2) SC-NEVPT2 | 8.22e-06 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TBPMTK10 |
| SMILES | CC(C)(C)C1CCCC(C1=C=S)C(C)(C)C |
| InChI | InChI=1S/C15H26S/c1-14(2,3)12-8-7-9-13(11(12)10-16)15(4,5)6/h12-13H,7-9H2,1-6H3 |
| Molecular Formula | C15 H26 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TBPMTK10&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* |