Published April 29, 2026
| Version v1.0
Dataset
Open
QEZROD
Description
Excited state energies, ORCA output file and optimised ground state geometry of QEZROD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/om070018j (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.454 |
| E(S2) SA-CASSCF / eV | 3.627 |
| E(T1) SA-CASSCF / eV | 3.38 |
| E(T2) SA-CASSCF / eV | 3.538 |
| f(S1) SA-CASSCF | 0.037581103 |
| f(S2) SA-CASSCF | 0.030995658 |
| E(S1) SC-NEVPT2 / eV | 3.8 |
| E(S2) SC-NEVPT2 / eV | 4.016 |
| E(T1) SC-NEVPT2 / eV | 3.775 |
| E(T2) SC-NEVPT2 / eV | 3.969 |
| f(S1) SC-NEVPT2 | 0.041347508 |
| f(S2) SC-NEVPT2 | 0.034316029 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QEZROD |
| SMILES | CP(c1ccccc1)(c1ccccc1)=C1C=CC=C1 |
| InChI | InChI=1S/C18H17P/c1-19(18-14-8-9-15-18,16-10-4-2-5-11-16)17-12-6-3-7-13-17/h2-15H,1H3 |
| Molecular Formula | C18 H17 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QEZROD&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* |