Published April 29, 2026
| Version v1.0
Dataset
Open
YAPGIH
Description
Excited state energies, ORCA output file and optimised ground state geometry of YAPGIH. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol202500z (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.503 |
| E(S2) SA-CASSCF / eV | 4.184 |
| E(T1) SA-CASSCF / eV | 1.337 |
| E(T2) SA-CASSCF / eV | 3.385 |
| f(S1) SA-CASSCF | 5e-09 |
| f(S2) SA-CASSCF | 0.458792926 |
| E(S1) SC-NEVPT2 / eV | 2.909 |
| E(S2) SC-NEVPT2 / eV | 3.246 |
| E(T1) SC-NEVPT2 / eV | 1.337 |
| E(T2) SC-NEVPT2 / eV | 3.164 |
| f(S1) SC-NEVPT2 | 4e-09 |
| f(S2) SC-NEVPT2 | 0.318977225 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YAPGIH |
| SMILES | CCCCCCOC1=CC(C(=O)c2ccccc12)=C1C=C(OCCCCCC)c2ccccc2C1=O |
| InChI | InChI=1S/C32H36O4/c1-3-5-7-13-19-35-29-21-27(31(33)25-17-11-9-15-23(25)29)28-22-30(36-20-14-8-6-4-2)24-16-10-12-18-26(24)32(28)34/h9-12,15-18,21-22H,3-8,13-14,19-20H2,1-2H3 |
| Molecular Formula | C32 H36 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YAPGIH&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* |