Published April 29, 2026
| Version v1.0
Dataset
Open
KOJNEE01
Description
Excited state energies, ORCA output file and optimised ground state geometry of KOJNEE01. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4SC01769B (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.017 |
| E(S2) SA-CASSCF / eV | 3.528 |
| E(T1) SA-CASSCF / eV | 1.576 |
| E(T2) SA-CASSCF / eV | 2.627 |
| f(S1) SA-CASSCF | 6.2e-08 |
| f(S2) SA-CASSCF | 0.406439858 |
| E(S1) SC-NEVPT2 / eV | 2.173 |
| E(S2) SC-NEVPT2 / eV | 2.439 |
| E(T1) SC-NEVPT2 / eV | 1.252 |
| E(T2) SC-NEVPT2 / eV | 2.083 |
| f(S1) SC-NEVPT2 | 4.5e-08 |
| f(S2) SC-NEVPT2 | 0.281014544 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KOJNEE01 |
| SMILES | CC(C)Si (C#CC1=C2SC3=C4C(=C(C#CSi (C(C)C)(C(C)C)C(C)C)c5ccccc45)SC3=C2c2ccccc12)(C(C)C)C(C)C |
| InChI | InChI=1S/C42H50S2Si2/c1-25(2)45(26(3)4,27(5)6)23-21-35-31-17-13-15-19-33(31)37-39(35)43-42-38-34-20-16-14-18-32(34)36(40(38)44-41(37)42)22-24-46(28(7)8,29(9)10)30(11)12/h13-20,25-30H,1-12H3 |
| Molecular Formula | C42 H50 S2 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KOJNEE01&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* |