Published April 29, 2026
| Version v1.0
Dataset
Open
PEQZEQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEQZEQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(84.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja973374+ (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.385 |
| E(S2) SA-CASSCF / eV | 5.584 |
| E(T1) SA-CASSCF / eV | 3.235 |
| E(T2) SA-CASSCF / eV | 3.271 |
| f(S1) SA-CASSCF | 0.000108287 |
| f(S2) SA-CASSCF | 0.199309256 |
| E(S1) SC-NEVPT2 / eV | 4.217 |
| E(S2) SC-NEVPT2 / eV | 4.523 |
| E(T1) SC-NEVPT2 / eV | 3.135 |
| E(T2) SC-NEVPT2 / eV | 3.173 |
| f(S1) SC-NEVPT2 | 8.48e-05 |
| f(S2) SC-NEVPT2 | 0.161442962 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEQZEQ |
| SMILES | C1Cc2ccc(CCc3ccc1cc3C=Cc1ccccc1)cc2C=Cc1ccccc1 |
| InChI | InChI=1S/C32H28/c1-3-7-25(8-4-1)11-21-31-23-27-13-17-29(31)19-15-28-14-18-30(20-16-27)32(24-28)22-12-26-9-5-2-6-10-26/h1-14,17-18,21-24H,15-16,19-20H2 |
| Molecular Formula | C32 H28 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEQZEQ&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* |