Published April 29, 2026
| Version v1.0
Dataset
Open
UCOPIO
Description
Excited state energies, ORCA output file and optimised ground state geometry of UCOPIO. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.orglett.6b02973 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.167 |
| E(S2) SA-CASSCF / eV | 6.578 |
| E(T1) SA-CASSCF / eV | 3.857 |
| E(T2) SA-CASSCF / eV | 4.836 |
| f(S1) SA-CASSCF | 0.76690653 |
| f(S2) SA-CASSCF | 0.801140415 |
| E(S1) SC-NEVPT2 / eV | 4.555 |
| E(S2) SC-NEVPT2 / eV | 4.557 |
| E(T1) SC-NEVPT2 / eV | 3.465 |
| E(T2) SC-NEVPT2 / eV | 4.201 |
| f(S1) SC-NEVPT2 | 0.566507123 |
| f(S2) SC-NEVPT2 | 0.554973847 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UCOPIO |
| SMILES | Cc1ccc(cc1)C1=CC(=O)C=C(O1)C(=N+ =N- )C(=O)N1C(COC1=O)Cc1ccccc1 |
| InChI | InChI=1S/C24H19N3O5/c1-15-7-9-17(10-8-15)20-12-19(28)13-21(32-20)22(26-25)23(29)27-18(14-31-24(27)30)11-16-5-3-2-4-6-16/h2-10,12-13,18H,11,14H2,1H3 |
| Molecular Formula | C24 H19 N3 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UCOPIO&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* |