Published April 29, 2026
| Version v1.0
Dataset
Open
ECAZEQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of ECAZEQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C6QO00673F (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.432 |
| E(S2) SA-CASSCF / eV | 4.456 |
| E(T1) SA-CASSCF / eV | 1.544 |
| E(T2) SA-CASSCF / eV | 2.946 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 3.014 |
| E(S2) SC-NEVPT2 / eV | 3.638 |
| E(T1) SC-NEVPT2 / eV | 1.454 |
| E(T2) SC-NEVPT2 / eV | 2.681 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ECAZEQ |
| SMILES | c1ccc(cc1)C1=C2C(=C3c4ccccc4C(=C3C(=C2c2ccccc12)c1ccccc1)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C44H28/c1-5-17-29(18-6-1)37-33-25-13-15-27-35(33)41-40(32-23-11-4-12-24-32)44-38(30-19-7-2-8-20-30)34-26-14-16-28-36(34)42(44)39(43(37)41)31-21-9-3-10-22-31/h1-28H |
| Molecular Formula | C44 H28 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ECAZEQ&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* |