Published April 29, 2026
| Version v1.0
Dataset
Open
BOJXAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOJXAC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C9SC01039D (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.213 |
| E(S2) SA-CASSCF / eV | 6.22 |
| E(T1) SA-CASSCF / eV | 2.839 |
| E(T2) SA-CASSCF / eV | 3.522 |
| f(S1) SA-CASSCF | 0.039772759 |
| f(S2) SA-CASSCF | 0.046624211 |
| E(S1) SC-NEVPT2 / eV | 2.905 |
| E(S2) SC-NEVPT2 / eV | 3.399 |
| E(T1) SC-NEVPT2 / eV | 2.774 |
| E(T2) SC-NEVPT2 / eV | 3.389 |
| f(S1) SC-NEVPT2 | 0.035954498 |
| f(S2) SC-NEVPT2 | 0.025478439 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOJXAC |
| SMILES | CC(C)c1cccc(C(C)C)c1N1C(=B- (Cl)C2=N+ (C)C(=C(C)N2C)C)C(C)(C)CC1(C)C |
| InChI | InChI=1S/C27H43BClN3/c1-17(2)21-14-13-15-22(18(3)4)23(21)32-24(26(7,8)16-27(32,9)10)28(29)25-30(11)19(5)20(6)31(25)12/h13-15,17-18H,16H2,1-12H3 |
| Molecular Formula | C27 H43 B1 Cl1 N3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOJXAC&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* |