Published April 29, 2026
| Version v1.0
Dataset
Open
VEKYOB
Description
Excited state energies, ORCA output file and optimised ground state geometry of VEKYOB. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2012.09.089 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.069 |
| E(S2) SA-CASSCF / eV | 5.036 |
| E(T1) SA-CASSCF / eV | 3.051 |
| E(T2) SA-CASSCF / eV | 3.784 |
| f(S1) SA-CASSCF | 0.000581277 |
| f(S2) SA-CASSCF | 1.667477449 |
| E(S1) SC-NEVPT2 / eV | 3.177 |
| E(S2) SC-NEVPT2 / eV | 3.44 |
| E(T1) SC-NEVPT2 / eV | 2.503 |
| E(T2) SC-NEVPT2 / eV | 3.249 |
| f(S1) SC-NEVPT2 | 0.000491511 |
| f(S2) SC-NEVPT2 | 1.052062441 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VEKYOB |
| SMILES | CCCCCCCCN1c2ccccc2C(C)(C)C1=CC1=C(OCCCC)C(=O)C1=O |
| InChI | InChI=1S/C27H37NO3/c1-5-7-9-10-11-14-17-28-22-16-13-12-15-21(22)27(3,4)23(28)19-20-24(29)25(30)26(20)31-18-8-6-2/h12-13,15-16,19H,5-11,14,17-18H2,1-4H3 |
| Molecular Formula | C27 H37 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VEKYOB&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* |