Published April 29, 2026
| Version v1.0
Dataset
Open
MPCAZU
Description
Excited state energies, ORCA output file and optimised ground state geometry of MPCAZU. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/j29700000907 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.022 |
| E(S2) SA-CASSCF / eV | 3.263 |
| E(T1) SA-CASSCF / eV | 1.753 |
| E(T2) SA-CASSCF / eV | 2.475 |
| f(S1) SA-CASSCF | 0.001722069 |
| f(S2) SA-CASSCF | 0.010921533 |
| E(S1) SC-NEVPT2 / eV | 1.588 |
| E(S2) SC-NEVPT2 / eV | 2.667 |
| E(T1) SC-NEVPT2 / eV | 1.787 |
| E(T2) SC-NEVPT2 / eV | 2.244 |
| f(S1) SC-NEVPT2 | 0.001352361 |
| f(S2) SC-NEVPT2 | 0.00892822 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MPCAZU |
| SMILES | CC1=CC(=C2C=CC3=C2C(=C1)C=C3c1ccccc1)C |
| InChI | InChI=1S/C20H16/c1-13-10-14(2)17-8-9-18-19(12-16(11-13)20(17)18)15-6-4-3-5-7-15/h3-12H,1-2H3 |
| Molecular Formula | C20 H16 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MPCAZU&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* |