Published April 29, 2026
| Version v1.0
Dataset
Open
DEYSEH
Description
Excited state energies, ORCA output file and optimised ground state geometry of DEYSEH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(134.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C3TC00079F (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.219 |
| E(S2) SA-CASSCF / eV | 4.808 |
| E(T1) SA-CASSCF / eV | 2.446 |
| E(T2) SA-CASSCF / eV | 3.38 |
| f(S1) SA-CASSCF | 1.884612402 |
| f(S2) SA-CASSCF | 0.010444204 |
| E(S1) SC-NEVPT2 / eV | 3.141 |
| E(S2) SC-NEVPT2 / eV | 4.115 |
| E(T1) SC-NEVPT2 / eV | 2.25 |
| E(T2) SC-NEVPT2 / eV | 3.077 |
| f(S1) SC-NEVPT2 | 1.403023401 |
| f(S2) SC-NEVPT2 | 0.008938244 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DEYSEH |
| SMILES | CCCCCCc1ccc(cc1)C=CC1=CC=C(O1)C1=CC=C(O1)C=Cc1ccc(CCCCCC)cc1 |
| InChI | InChI=1S/C36H42O2/c1-3-5-7-9-11-29-13-17-31(18-14-29)21-23-33-25-27-35(37-33)36-28-26-34(38-36)24-22-32-19-15-30(16-20-32)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3 |
| Molecular Formula | C36 H42 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DEYSEH&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* |