Published April 29, 2026
| Version v1.0
Dataset
Open
METDEU
Description
Excited state energies, ORCA output file and optimised ground state geometry of METDEU. Full dataset available here: BenchmarkSet1500.csv.
Files
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(55.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/1099-0739(200010)14:10<611::AID-AOC46>3.0.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.709 |
| E(S2) SA-CASSCF / eV | 2.957 |
| E(T1) SA-CASSCF / eV | 2.618 |
| E(T2) SA-CASSCF / eV | 2.744 |
| f(S1) SA-CASSCF | 0.03662814 |
| f(S2) SA-CASSCF | 0.11755692 |
| E(S1) SC-NEVPT2 / eV | 3.446 |
| E(S2) SC-NEVPT2 / eV | 3.601 |
| E(T1) SC-NEVPT2 / eV | 3.459 |
| E(T2) SC-NEVPT2 / eV | 3.475 |
| f(S1) SC-NEVPT2 | 0.046591828 |
| f(S2) SC-NEVPT2 | 0.14314275 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | METDEU |
| SMILES | CN(C)C(=C)C=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C23H24NP/c1-20(24(2)3)19-25(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-19H,1H2,2-3H3 |
| Molecular Formula | C23 H24 N1 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=METDEU&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* |