Published April 29, 2026
| Version v1.0
Dataset
Open
BOHBUV
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOHBUV. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ic00140a039 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.447 |
| E(S2) SA-CASSCF / eV | 3.021 |
| E(T1) SA-CASSCF / eV | 2.286 |
| E(T2) SA-CASSCF / eV | 2.529 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 2.49e-06 |
| E(S1) SC-NEVPT2 / eV | 2.147 |
| E(S2) SC-NEVPT2 / eV | 2.751 |
| E(T1) SC-NEVPT2 / eV | 2.001 |
| E(T2) SC-NEVPT2 / eV | 2.462 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 2.27e-06 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOHBUV |
| SMILES | CSi (C)(Cl)N1C(=S)C(=S)N(Si (C)(C)Cl)Si 1(C)C |
| InChI | InChI=1S/C8H18Cl2N2S2Si3/c1-15(2,9)11-7(13)8(14)12(16(3,4)10)17(11,5)6/h1-6H3 |
| Molecular Formula | C8 H18 Cl2 N2 S2 Si3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOHBUV&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* |