Published April 29, 2026
| Version v1.0
Dataset
Open
TPCPYL
Description
Excited state energies, ORCA output file and optimised ground state geometry of TPCPYL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(46.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja00800a002 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.998 |
| E(S2) SA-CASSCF / eV | 4.635 |
| E(T1) SA-CASSCF / eV | 3.593 |
| E(T2) SA-CASSCF / eV | 3.982 |
| f(S1) SA-CASSCF | 0.019463224 |
| f(S2) SA-CASSCF | 0.056867315 |
| E(S1) SC-NEVPT2 / eV | 3.672 |
| E(S2) SC-NEVPT2 / eV | 3.948 |
| E(T1) SC-NEVPT2 / eV | 3.652 |
| E(T2) SC-NEVPT2 / eV | 3.842 |
| f(S1) SC-NEVPT2 | 0.01787483 |
| f(S2) SC-NEVPT2 | 0.048438492 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TPCPYL |
| SMILES | c1ccc(cc1)P(c1ccccc1)(c1ccccc1)=C1C=CC=C1 |
| InChI | InChI=1S/C23H19P/c1-4-12-20(13-5-1)24(23-18-10-11-19-23,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19H |
| Molecular Formula | C23 H19 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TPCPYL&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* |