Published April 29, 2026
| Version v1.0
Dataset
Open
ZZZQNK04
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZZZQNK04. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(27.7 MB)
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|---|---|---|
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md5:183940fc3dc2407788f28a2b0d2f94a7
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md5:457b064b7ff659c8b0aa0d062c648ac1
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b811220g (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.062 |
| E(S2) SA-CASSCF / eV | 5.614 |
| E(T1) SA-CASSCF / eV | 2.42 |
| E(T2) SA-CASSCF / eV | 3.821 |
| f(S1) SA-CASSCF | 1.8e-08 |
| f(S2) SA-CASSCF | 2.393798067 |
| E(S1) SC-NEVPT2 / eV | 3.569 |
| E(S2) SC-NEVPT2 / eV | 4.695 |
| E(T1) SC-NEVPT2 / eV | 2.347 |
| E(T2) SC-NEVPT2 / eV | 3.718 |
| f(S1) SC-NEVPT2 | 1.7e-08 |
| f(S2) SC-NEVPT2 | 1.521722662 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZZZQNK04 |
| SMILES | C(=CC=Cc1ccccc1)C=Cc1ccccc1 |
| InChI | InChI=1S/C18H16/c1(5-11-17-13-7-3-8-14-17)2-6-12-18-15-9-4-10-16-18/h1-16H |
| Molecular Formula | C18 H16 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZZZQNK04&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* |