Published April 29, 2026
| Version v1.0
Dataset
Open
EFAYUI
Description
Excited state energies, ORCA output file and optimised ground state geometry of EFAYUI. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s11172-016-1508-7 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.268 |
| E(S2) SA-CASSCF / eV | 5.427 |
| E(T1) SA-CASSCF / eV | 2.958 |
| E(T2) SA-CASSCF / eV | 3.267 |
| f(S1) SA-CASSCF | 1.639057946 |
| f(S2) SA-CASSCF | 0.302222235 |
| E(S1) SC-NEVPT2 / eV | 3.255 |
| E(S2) SC-NEVPT2 / eV | 4.179 |
| E(T1) SC-NEVPT2 / eV | 2.782 |
| E(T2) SC-NEVPT2 / eV | 3.185 |
| f(S1) SC-NEVPT2 | 1.012760238 |
| f(S2) SC-NEVPT2 | 0.232751413 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EFAYUI |
| SMILES | CN(C)c1ccc(cc1)C=C1CCC(=Cc2ccc(cc2)N(C)C)C1=O |
| InChI | InChI=1S/C23H26N2O/c1-24(2)21-11-5-17(6-12-21)15-19-9-10-20(23(19)26)16-18-7-13-22(14-8-18)25(3)4/h5-8,11-16H,9-10H2,1-4H3 |
| Molecular Formula | C23 H26 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EFAYUI&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* |