Published April 29, 2026
| Version v1.0
Dataset
Open
BUNQIM
Description
Excited state energies, ORCA output file and optimised ground state geometry of BUNQIM. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.orglett.5b01626 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.011 |
| E(S2) SA-CASSCF / eV | 5.734 |
| E(T1) SA-CASSCF / eV | 2.834 |
| E(T2) SA-CASSCF / eV | 3.051 |
| f(S1) SA-CASSCF | 2.35e-05 |
| f(S2) SA-CASSCF | 0.310395569 |
| E(S1) SC-NEVPT2 / eV | 3.035 |
| E(S2) SC-NEVPT2 / eV | 4.553 |
| E(T1) SC-NEVPT2 / eV | 2.898 |
| E(T2) SC-NEVPT2 / eV | 3.187 |
| f(S1) SC-NEVPT2 | 2.37e-05 |
| f(S2) SC-NEVPT2 | 0.246440467 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BUNQIM |
| SMILES | CCC(C(c1ccc(OC)cc1)c1ccc(OC)cc1)C(=O)N1C(CSC1=S)C(C)C |
| InChI | InChI=1S/C25H31NO3S2/c1-6-21(24(27)26-22(16(2)3)15-31-25(26)30)23(17-7-11-19(28-4)12-8-17)18-9-13-20(29-5)14-10-18/h7-14,16,21-23H,6,15H2,1-5H3 |
| Molecular Formula | C25 H31 N1 O3 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BUNQIM&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* |