Published April 29, 2026
| Version v1.0
Dataset
Open
TAHKEU
Description
Excited state energies, ORCA output file and optimised ground state geometry of TAHKEU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/zaac.201000092 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.24 |
| E(S2) SA-CASSCF / eV | 3.469 |
| E(T1) SA-CASSCF / eV | 3.099 |
| E(T2) SA-CASSCF / eV | 3.35 |
| f(S1) SA-CASSCF | 0.058010232 |
| f(S2) SA-CASSCF | 0.043490531 |
| E(S1) SC-NEVPT2 / eV | 4.376 |
| E(S2) SC-NEVPT2 / eV | 4.555 |
| E(T1) SC-NEVPT2 / eV | 4.383 |
| E(T2) SC-NEVPT2 / eV | 4.501 |
| f(S1) SC-NEVPT2 | 0.078351782 |
| f(S2) SC-NEVPT2 | 0.057111063 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TAHKEU |
| SMILES | O=P(CH- P+ (c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C31H26OP2/c32-34(30-22-12-4-13-23-30,31-24-14-5-15-25-31)26-33(27-16-6-1-7-17-27,28-18-8-2-9-19-28)29-20-10-3-11-21-29/h1-26H |
| Molecular Formula | C31 H26 O1 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TAHKEU&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* |