Published April 29, 2026
| Version v1.0
Dataset
Open
BINDEJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of BINDEJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(44.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cplu.201300308 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.572 |
| E(S2) SA-CASSCF / eV | 5.136 |
| E(T1) SA-CASSCF / eV | 2.461 |
| E(T2) SA-CASSCF / eV | 3.321 |
| f(S1) SA-CASSCF | 6.07e-05 |
| f(S2) SA-CASSCF | 0.009004563 |
| E(S1) SC-NEVPT2 / eV | 3.52 |
| E(S2) SC-NEVPT2 / eV | 4.907 |
| E(T1) SC-NEVPT2 / eV | 2.407 |
| E(T2) SC-NEVPT2 / eV | 3.309 |
| f(S1) SC-NEVPT2 | 5.98e-05 |
| f(S2) SC-NEVPT2 | 0.008602226 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BINDEJ |
| SMILES | O=C1CCC2CC3CCC(=CC3=CC2=C1)N1CCCCC1 |
| InChI | InChI=1S/C19H25NO/c21-19-7-5-15-10-14-4-6-18(20-8-2-1-3-9-20)12-16(14)11-17(15)13-19/h11-15H,1-10H2 |
| Molecular Formula | C19 H25 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BINDEJ&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* |