Published April 29, 2026
| Version v1.0
Dataset
Open
YEGBIW
Description
Excited state energies, ORCA output file and optimised ground state geometry of YEGBIW. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2006.04.062 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.724 |
| E(S2) SA-CASSCF / eV | 4.815 |
| E(T1) SA-CASSCF / eV | 2.85 |
| E(T2) SA-CASSCF / eV | 4.048 |
| f(S1) SA-CASSCF | 0.196241617 |
| f(S2) SA-CASSCF | 0.034701971 |
| E(S1) SC-NEVPT2 / eV | 3.659 |
| E(S2) SC-NEVPT2 / eV | 4.038 |
| E(T1) SC-NEVPT2 / eV | 2.661 |
| E(T2) SC-NEVPT2 / eV | 3.78 |
| f(S1) SC-NEVPT2 | 0.151977839 |
| f(S2) SC-NEVPT2 | 0.029099887 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YEGBIW |
| SMILES | CCCC(=O)OC1(C)C(=O)C(=C2C(OC(=O)c3cc(cc(c3)N(=O)=O)N(=O)=O)C3(CCCO3)N(C)C=C2C1=O)Cl |
| InChI | InChI=1S/C25H24ClN3O11/c1-4-6-17(30)40-24(2)20(31)16-12-27(3)25(7-5-8-38-25)22(18(16)19(26)21(24)32)39-23(33)13-9-14(28(34)35)11-15(10-13)29(36)37/h9-12,22H,4-8H2,1-3H3 |
| Molecular Formula | C25 H24 Cl1 N3 O11 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YEGBIW&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* |