Published April 29, 2026
| Version v1.0
Dataset
Open
BODVUO
Description
Excited state energies, ORCA output file and optimised ground state geometry of BODVUO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(49.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:5074b942196337ca08d06f670caddf3f
|
49.1 MB | Download |
|
md5:ce5ea8d1cd06d663a945098b46fd0c9a
|
2.2 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2019.04.007 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.683 |
| E(S2) SA-CASSCF / eV | 5.553 |
| E(T1) SA-CASSCF / eV | 2.52 |
| E(T2) SA-CASSCF / eV | 3.519 |
| f(S1) SA-CASSCF | 0.108001578 |
| f(S2) SA-CASSCF | 0.083797466 |
| E(S1) SC-NEVPT2 / eV | 4.002 |
| E(S2) SC-NEVPT2 / eV | 5.078 |
| E(T1) SC-NEVPT2 / eV | 2.53 |
| E(T2) SC-NEVPT2 / eV | 3.469 |
| f(S1) SC-NEVPT2 | 0.092296073 |
| f(S2) SC-NEVPT2 | 0.076639443 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BODVUO |
| SMILES | CN(C)C=NC1=C2CCCC(=C2Oc2cc3ccccc3cc12)C=O |
| InChI | InChI=1S/C21H20N2O2/c1-23(2)13-22-20-17-9-5-8-16(12-24)21(17)25-19-11-15-7-4-3-6-14(15)10-18(19)20/h3-4,6-7,10-13H,5,8-9H2,1-2H3 |
| Molecular Formula | C21 H20 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BODVUO&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* |