Published April 29, 2026
| Version v1.0
Dataset
Open
OBUGIC
Description
Excited state energies, ORCA output file and optimised ground state geometry of OBUGIC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(32.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc82xks (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.091 |
| E(S2) SA-CASSCF / eV | 5.21 |
| E(T1) SA-CASSCF / eV | 2.901 |
| E(T2) SA-CASSCF / eV | 3.69 |
| f(S1) SA-CASSCF | 0.892932221 |
| f(S2) SA-CASSCF | 0.269921542 |
| E(S1) SC-NEVPT2 / eV | 3.234 |
| E(S2) SC-NEVPT2 / eV | 3.667 |
| E(T1) SC-NEVPT2 / eV | 2.469 |
| E(T2) SC-NEVPT2 / eV | 3.33 |
| f(S1) SC-NEVPT2 | 0.567159821 |
| f(S2) SC-NEVPT2 | 0.189973768 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OBUGIC |
| SMILES | CN(C)c1ccc(cc1)C=C1Oc2ccc(O)cc2C1=O |
| InChI | InChI=1S/C17H15NO3/c1-18(2)12-5-3-11(4-6-12)9-16-17(20)14-10-13(19)7-8-15(14)21-16/h3-10,19H,1-2H3 |
| Molecular Formula | C17 H15 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OBUGIC&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* |