Published April 29, 2026
| Version v1.0
Dataset
Open
UBOLII
Description
Excited state energies, ORCA output file and optimised ground state geometry of UBOLII. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-0030-1260135 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.704 |
| E(S2) SA-CASSCF / eV | 5.834 |
| E(T1) SA-CASSCF / eV | 2.948 |
| E(T2) SA-CASSCF / eV | 4.334 |
| f(S1) SA-CASSCF | 0.688752042 |
| f(S2) SA-CASSCF | 0.016518887 |
| E(S1) SC-NEVPT2 / eV | 3.295 |
| E(S2) SC-NEVPT2 / eV | 4.365 |
| E(T1) SC-NEVPT2 / eV | 2.675 |
| E(T2) SC-NEVPT2 / eV | 4.064 |
| f(S1) SC-NEVPT2 | 0.482512073 |
| f(S2) SC-NEVPT2 | 0.012357744 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UBOLII |
| SMILES | CCOC(=O)C1=C(Nc2ccc3N(CC)c4ccccc4c3c2)C(=O)OC1c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C27H23N3O6/c1-3-29-21-8-6-5-7-19(21)20-15-17(11-14-22(20)29)28-24-23(26(31)35-4-2)25(36-27(24)32)16-9-12-18(13-10-16)30(33)34/h5-15,25,28H,3-4H2,1-2H3 |
| Molecular Formula | C27 H23 N3 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UBOLII&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* |