Published April 29, 2026
| Version v1.0
Dataset
Open
YAPHED
Description
Excited state energies, ORCA output file and optimised ground state geometry of YAPHED. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/zaac.200400438 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.923 |
| E(S2) SA-CASSCF / eV | 4.827 |
| E(T1) SA-CASSCF / eV | 2.802 |
| E(T2) SA-CASSCF / eV | 2.947 |
| f(S1) SA-CASSCF | 0.000297267 |
| f(S2) SA-CASSCF | 0.348870832 |
| E(S1) SC-NEVPT2 / eV | 2.953 |
| E(S2) SC-NEVPT2 / eV | 3.697 |
| E(T1) SC-NEVPT2 / eV | 2.87 |
| E(T2) SC-NEVPT2 / eV | 3.088 |
| f(S1) SC-NEVPT2 | 0.000300252 |
| f(S2) SC-NEVPT2 | 0.267207674 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YAPHED |
| SMILES | CCOC(=NC(=Se )N(CC(C)C)CC(C)C)c1c(F)cccc1F |
| InChI | InChI=1S/C18H26F2N2OSe/c1-6-23-17(16-14(19)8-7-9-15(16)20)21-18(24)22(10-12(2)3)11-13(4)5/h7-9,12-13H,6,10-11H2,1-5H3 |
| Molecular Formula | C18 H26 F2 N2 O1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YAPHED&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* |