Published April 29, 2026
| Version v1.0
Dataset
Open
UBACOS
Description
Excited state energies, ORCA output file and optimised ground state geometry of UBACOS. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2414314616016898 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.906 |
| E(S2) SA-CASSCF / eV | 5.199 |
| E(T1) SA-CASSCF / eV | 2.404 |
| E(T2) SA-CASSCF / eV | 4.13 |
| f(S1) SA-CASSCF | 0.123106039 |
| f(S2) SA-CASSCF | 0.210333232 |
| E(S1) SC-NEVPT2 / eV | 4.459 |
| E(S2) SC-NEVPT2 / eV | 4.716 |
| E(T1) SC-NEVPT2 / eV | 2.496 |
| E(T2) SC-NEVPT2 / eV | 4.082 |
| f(S1) SC-NEVPT2 | 0.111893582 |
| f(S2) SC-NEVPT2 | 0.190817591 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UBACOS |
| SMILES | COC(=O)C1=CN=C(C(=O)N1)c1ccc(O)cc1 |
| InChI | InChI=1S/C12H10N2O4/c1-18-12(17)9-6-13-10(11(16)14-9)7-2-4-8(15)5-3-7/h2-6,15H,1H3,(H,14,16) |
| Molecular Formula | C12 H10 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UBACOS&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* |