Published April 29, 2026
| Version v1.0
Dataset
Open
TPMALP
Description
Excited state energies, ORCA output file and optimised ground state geometry of TPMALP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(51.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:e2adc7d118638d6ad07d756ce633e490
|
51.4 MB | Download |
|
md5:f71c3f9d4afa72117831d135a5b1060b
|
2.3 kB | Download |
Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.369 |
| E(S2) SA-CASSCF / eV | 2.877 |
| E(T1) SA-CASSCF / eV | 2.281 |
| E(T2) SA-CASSCF / eV | 2.72 |
| f(S1) SA-CASSCF | 0.035549344 |
| f(S2) SA-CASSCF | 0.051590092 |
| E(S1) SC-NEVPT2 / eV | 2.906 |
| E(S2) SC-NEVPT2 / eV | 3.351 |
| E(T1) SC-NEVPT2 / eV | 2.862 |
| E(T2) SC-NEVPT2 / eV | 3.247 |
| f(S1) SC-NEVPT2 | 0.043607442 |
| f(S2) SC-NEVPT2 | 0.060089783 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TPMALP |
| SMILES | CC(C)=CC=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C23H23P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-19H,1-2H3 |
| Molecular Formula | C23 H23 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TPMALP&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* |