Published April 29, 2026
| Version v1.0
Dataset
Open
LIXLIP
Description
Excited state energies, ORCA output file and optimised ground state geometry of LIXLIP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(64.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C3NJ01508D (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.205 |
| E(S2) SA-CASSCF / eV | 3.779 |
| E(T1) SA-CASSCF / eV | 3.194 |
| E(T2) SA-CASSCF / eV | 3.758 |
| f(S1) SA-CASSCF | 0.00239548 |
| f(S2) SA-CASSCF | 0.006256231 |
| E(S1) SC-NEVPT2 / eV | 4.511 |
| E(S2) SC-NEVPT2 / eV | 5.222 |
| E(T1) SC-NEVPT2 / eV | 4.495 |
| E(T2) SC-NEVPT2 / eV | 4.728 |
| f(S1) SC-NEVPT2 | 0.003371571 |
| f(S2) SC-NEVPT2 | 0.008645046 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LIXLIP |
| SMILES | CCCCB- 1(CCCC)N2C=CC=C2CC2N+ 1=C(C)CC2(C)C |
| InChI | InChI=1S/C20H35BN2/c1-6-8-12-21(13-9-7-2)22-14-10-11-18(22)15-19-20(4,5)16-17(3)23(19)21/h10-11,14,19H,6-9,12-13,15-16H2,1-5H3 |
| Molecular Formula | C20 H35 B1 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LIXLIP&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* |