Published April 29, 2026
| Version v1.0
Dataset
Open
YIFDUP
Description
Excited state energies, ORCA output file and optimised ground state geometry of YIFDUP. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cmdc.201700640 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.117 |
| E(S2) SA-CASSCF / eV | 5.295 |
| E(T1) SA-CASSCF / eV | 3.574 |
| E(T2) SA-CASSCF / eV | 4.394 |
| f(S1) SA-CASSCF | 0.298517093 |
| f(S2) SA-CASSCF | 0.26207218 |
| E(S1) SC-NEVPT2 / eV | 3.478 |
| E(S2) SC-NEVPT2 / eV | 4.263 |
| E(T1) SC-NEVPT2 / eV | 2.798 |
| E(T2) SC-NEVPT2 / eV | 3.455 |
| f(S1) SC-NEVPT2 | 0.202905374 |
| f(S2) SC-NEVPT2 | 0.211004089 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YIFDUP |
| SMILES | CC(C)C1N(C)c2ccc3C(=O)C=C(N4C=C(CC(CO)NC1=O)c2c34)c1ccccc1 |
| InChI | InChI=1S/C26H27N3O3/c1-15(2)24-26(32)27-18(14-30)11-17-13-29-21(16-7-5-4-6-8-16)12-22(31)19-9-10-20(28(24)3)23(17)25(19)29/h4-10,12-13,15,18,24,30H,11,14H2,1-3H3,(H,27,32) |
| Molecular Formula | C26 H27 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YIFDUP&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* |