Published April 29, 2026
| Version v1.0
Dataset
Open
BONJIY
Description
Excited state energies, ORCA output file and optimised ground state geometry of BONJIY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(30.5 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:9554df2636dd861393c49881b1952aae
|
30.5 MB | Download |
|
md5:30cf3150a82a554e29a648a92f167fcf
|
1.6 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1246/cl.2009.200 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.732 |
| E(S2) SA-CASSCF / eV | 5.937 |
| E(T1) SA-CASSCF / eV | 4.29 |
| E(T2) SA-CASSCF / eV | 4.354 |
| f(S1) SA-CASSCF | 0.022028719 |
| f(S2) SA-CASSCF | 0.010154214 |
| E(S1) SC-NEVPT2 / eV | 5.354 |
| E(S2) SC-NEVPT2 / eV | 5.586 |
| E(T1) SC-NEVPT2 / eV | 4.362 |
| E(T2) SC-NEVPT2 / eV | 4.416 |
| f(S1) SC-NEVPT2 | 0.020574766 |
| f(S2) SC-NEVPT2 | 0.009552894 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BONJIY |
| SMILES | Cc1ccc2SC(Sc2c1)=C1Sc2ccc(C)cc2S1 |
| InChI | InChI=1S/C16H12S4/c1-9-3-5-11-13(7-9)19-15(17-11)16-18-12-6-4-10(2)8-14(12)20-16/h3-8H,1-2H3 |
| Molecular Formula | C16 H12 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BONJIY&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* |