Published April 29, 2026
| Version v1.0
Dataset
Open
RIGBEP
Description
Excited state energies, ORCA output file and optimised ground state geometry of RIGBEP. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536807024385 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.587 |
| E(S2) SA-CASSCF / eV | 5.75 |
| E(T1) SA-CASSCF / eV | 3.117 |
| E(T2) SA-CASSCF / eV | 3.328 |
| f(S1) SA-CASSCF | 1.700020171 |
| f(S2) SA-CASSCF | 0.141512297 |
| E(S1) SC-NEVPT2 / eV | 3.354 |
| E(S2) SC-NEVPT2 / eV | 4.327 |
| E(T1) SC-NEVPT2 / eV | 2.968 |
| E(T2) SC-NEVPT2 / eV | 3.29 |
| f(S1) SC-NEVPT2 | 1.020467702 |
| f(S2) SC-NEVPT2 | 0.106508502 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RIGBEP |
| SMILES | CCCN1CC(=Cc2ccc(cc2)N(C)C)C(=O)C(C1)=Cc1ccc(cc1)N(C)C |
| InChI | InChI=1S/C26H33N3O/c1-6-15-29-18-22(16-20-7-11-24(12-8-20)27(2)3)26(30)23(19-29)17-21-9-13-25(14-10-21)28(4)5/h7-14,16-17H,6,15,18-19H2,1-5H3 |
| Molecular Formula | C26 H33 N3 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RIGBEP&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* |