Published April 29, 2026
| Version v1.0
Dataset
Open
MTPHEP01
Description
Excited state energies, ORCA output file and optimised ground state geometry of MTPHEP01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(33.8 MB)
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md5:23a85f8a849da9bfe028baa0456720f3
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.086 |
| E(S2) SA-CASSCF / eV | 4.471 |
| E(T1) SA-CASSCF / eV | 3.579 |
| E(T2) SA-CASSCF / eV | 4.112 |
| f(S1) SA-CASSCF | 0.146891053 |
| f(S2) SA-CASSCF | 0.051940834 |
| E(S1) SC-NEVPT2 / eV | 3.614 |
| E(S2) SC-NEVPT2 / eV | 3.621 |
| E(T1) SC-NEVPT2 / eV | 3.314 |
| E(T2) SC-NEVPT2 / eV | 3.564 |
| f(S1) SC-NEVPT2 | 0.12992852 |
| f(S2) SC-NEVPT2 | 0.042062222 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MTPHEP01 |
| SMILES | C=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C19H17P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H2 |
| Molecular Formula | C19 H17 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MTPHEP01&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* |