Published April 29, 2026
| Version v1.0
Dataset
Open
YUGVEC01
Description
Excited state energies, ORCA output file and optimised ground state geometry of YUGVEC01. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.poly.2018.01.017 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.023 |
| E(S2) SA-CASSCF / eV | 5.943 |
| E(T1) SA-CASSCF / eV | 3.795 |
| E(T2) SA-CASSCF / eV | 4.3 |
| f(S1) SA-CASSCF | 0.143507666 |
| f(S2) SA-CASSCF | 0.533741167 |
| E(S1) SC-NEVPT2 / eV | 4.054 |
| E(S2) SC-NEVPT2 / eV | 4.089 |
| E(T1) SC-NEVPT2 / eV | 3.377 |
| E(T2) SC-NEVPT2 / eV | 3.756 |
| f(S1) SC-NEVPT2 | 0.116830684 |
| f(S2) SC-NEVPT2 | 0.364143107 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YUGVEC01 |
| SMILES | Oc1ccccc1C=Nc1ccc2c(OC(=O)C=C2C(F)(F)F)c1 |
| InChI | InChI=1S/C17H10F3NO3/c18-17(19,20)13-8-16(23)24-15-7-11(5-6-12(13)15)21-9-10-3-1-2-4-14(10)22/h1-9,22H |
| Molecular Formula | C17 H10 F3 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YUGVEC01&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* |