Published April 29, 2026
| Version v1.0
Dataset
Open
YEKFAX
Description
Excited state energies, ORCA output file and optimised ground state geometry of YEKFAX. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccncsyq (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.408 |
| E(S2) SA-CASSCF / eV | 4.897 |
| E(T1) SA-CASSCF / eV | 3.144 |
| E(T2) SA-CASSCF / eV | 3.998 |
| f(S1) SA-CASSCF | 0.013064567 |
| f(S2) SA-CASSCF | 0.627998705 |
| E(S1) SC-NEVPT2 / eV | 3.001 |
| E(S2) SC-NEVPT2 / eV | 3.558 |
| E(T1) SC-NEVPT2 / eV | 2.4 |
| E(T2) SC-NEVPT2 / eV | 3.117 |
| f(S1) SC-NEVPT2 | 0.008896198 |
| f(S2) SC-NEVPT2 | 0.456297288 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YEKFAX |
| SMILES | Cc1ccc(cc1)C1=CC=C(C2=CC=CC=C1C2)c1ccc(C)cc1 |
| InChI | InChI=1S/C25H22/c1-18-7-11-20(12-8-18)24-15-16-25(21-13-9-19(2)10-14-21)23-6-4-3-5-22(24)17-23/h3-16H,17H2,1-2H3 |
| Molecular Formula | C25 H22 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YEKFAX&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* |