Published April 29, 2026
| Version v1.0
Dataset
Open
TAHSIG
Description
Excited state energies, ORCA output file and optimised ground state geometry of TAHSIG. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejic.200901266 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.318 |
| E(S2) SA-CASSCF / eV | 3.391 |
| E(T1) SA-CASSCF / eV | 3.207 |
| E(T2) SA-CASSCF / eV | 3.345 |
| f(S1) SA-CASSCF | 0.059665858 |
| f(S2) SA-CASSCF | 0.008481913 |
| E(S1) SC-NEVPT2 / eV | 3.702 |
| E(S2) SC-NEVPT2 / eV | 3.845 |
| E(T1) SC-NEVPT2 / eV | 3.711 |
| E(T2) SC-NEVPT2 / eV | 3.776 |
| f(S1) SC-NEVPT2 | 0.066572035 |
| f(S2) SC-NEVPT2 | 0.009618519 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TAHSIG |
| SMILES | CC1(C)CC(C)(C)C2=CC(C=C12)=P(C)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C25H29P/c1-24(2)18-25(3,4)23-17-21(16-22(23)24)26(5,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-17H,18H2,1-5H3 |
| Molecular Formula | C25 H29 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TAHSIG&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* |