Published April 29, 2026
| Version v1.0
Dataset
Open
BODWAV
Description
Excited state energies, ORCA output file and optimised ground state geometry of BODWAV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(43.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:22f125f03ab072228115cc771ce28854
|
43.8 MB | Download |
|
md5:22f5c84cd978bb0e097bd051bb6e145c
|
2.1 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 | 4.991 |
| E(S2) SA-CASSCF / eV | 5.663 |
| E(T1) SA-CASSCF / eV | 2.76 |
| E(T2) SA-CASSCF / eV | 3.686 |
| f(S1) SA-CASSCF | 0.113863473 |
| f(S2) SA-CASSCF | 1.093616809 |
| E(S1) SC-NEVPT2 / eV | 3.584 |
| E(S2) SC-NEVPT2 / eV | 4.168 |
| E(T1) SC-NEVPT2 / eV | 2.464 |
| E(T2) SC-NEVPT2 / eV | 3.59 |
| f(S1) SC-NEVPT2 | 0.095083209 |
| f(S2) SC-NEVPT2 | 0.692152787 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BODWAV |
| SMILES | CN(C)C=NC1=C2CCC(=C2Oc2cc3ccccc3cc12)C=O |
| InChI | InChI=1S/C20H18N2O2/c1-22(2)12-21-19-16-8-7-15(11-23)20(16)24-18-10-14-6-4-3-5-13(14)9-17(18)19/h3-6,9-12H,7-8H2,1-2H3 |
| Molecular Formula | C20 H18 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BODWAV&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* |