Published April 29, 2026
| Version v1.0
Dataset
Open
OVOSID
Description
Excited state energies, ORCA output file and optimised ground state geometry of OVOSID. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(23.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jacs.6b07826 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.714 |
| E(S2) SA-CASSCF / eV | 5.202 |
| E(T1) SA-CASSCF / eV | 2.674 |
| E(T2) SA-CASSCF / eV | 3.898 |
| f(S1) SA-CASSCF | 0.05012659 |
| f(S2) SA-CASSCF | 0.28916723 |
| E(S1) SC-NEVPT2 / eV | 3.808 |
| E(S2) SC-NEVPT2 / eV | 4.292 |
| E(T1) SC-NEVPT2 / eV | 2.658 |
| E(T2) SC-NEVPT2 / eV | 3.633 |
| f(S1) SC-NEVPT2 | 0.045642406 |
| f(S2) SC-NEVPT2 | 0.211659447 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OVOSID |
| SMILES | O=C1OC(=O)c2ccc3C4=CNC=C4c4ccc1c2c34 |
| InChI | InChI=1S/C16H7NO3/c18-15-9-3-1-7-11-5-17-6-12(11)8-2-4-10(16(19)20-15)14(9)13(7)8/h1-6,17H |
| Molecular Formula | C16 H7 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OVOSID&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* |