Published April 29, 2026
| Version v1.0
Dataset
Open
GEZFUP
Description
Excited state energies, ORCA output file and optimised ground state geometry of GEZFUP. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.msec.2018.04.032 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.958 |
| E(S2) SA-CASSCF / eV | 5.813 |
| E(T1) SA-CASSCF / eV | 3.616 |
| E(T2) SA-CASSCF / eV | 4.396 |
| f(S1) SA-CASSCF | 0.143494639 |
| f(S2) SA-CASSCF | 1.115144917 |
| E(S1) SC-NEVPT2 / eV | 3.916 |
| E(S2) SC-NEVPT2 / eV | 4.097 |
| E(T1) SC-NEVPT2 / eV | 3.17 |
| E(T2) SC-NEVPT2 / eV | 3.81 |
| f(S1) SC-NEVPT2 | 0.118569713 |
| f(S2) SC-NEVPT2 | 0.751158078 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GEZFUP |
| SMILES | CC(C)(C)c1cccc(C=Nc2ccc(cc2)N2CCOCC2)c1O |
| InChI | InChI=1S/C21H26N2O2/c1-21(2,3)19-6-4-5-16(20(19)24)15-22-17-7-9-18(10-8-17)23-11-13-25-14-12-23/h4-10,15,24H,11-14H2,1-3H3 |
| Molecular Formula | C21 H26 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GEZFUP&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* |