Published April 29, 2026
| Version v1.0
Dataset
Open
LOGZOY
Description
Excited state energies, ORCA output file and optimised ground state geometry of LOGZOY. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.dyepig.2014.04.042 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.297 |
| E(S2) SA-CASSCF / eV | 5.38 |
| E(T1) SA-CASSCF / eV | 3.306 |
| E(T2) SA-CASSCF / eV | 3.602 |
| f(S1) SA-CASSCF | 0.507872772 |
| f(S2) SA-CASSCF | 0.174261954 |
| E(S1) SC-NEVPT2 / eV | 3.391 |
| E(S2) SC-NEVPT2 / eV | 3.766 |
| E(T1) SC-NEVPT2 / eV | 2.704 |
| E(T2) SC-NEVPT2 / eV | 3.221 |
| f(S1) SC-NEVPT2 | 0.400781263 |
| f(S2) SC-NEVPT2 | 0.121987007 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LOGZOY |
| SMILES | CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2c2cc3nc4c5ccccc5c5ccccc5c4nc3cc12 |
| InChI | InChI=1S/C43H47BrN2/c1-3-5-7-9-11-17-25-43(26-18-12-10-8-6-4-2)37-27-30(44)23-24-33(37)36-28-39-40(29-38(36)43)46-42-35-22-16-14-20-32(35)31-19-13-15-21-34(31)41(42)45-39/h13-16,19-24,27-29H,3-12,17-18,25-26H2,1-2H3 |
| Molecular Formula | C43 H47 Br1 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LOGZOY&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* |