Published April 29, 2026
| Version v1.0
Dataset
Open
ZOYQIN
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZOYQIN. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/0040-4020(95)00789-B (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.355 |
| E(S2) SA-CASSCF / eV | 4.339 |
| E(T1) SA-CASSCF / eV | 2.653 |
| E(T2) SA-CASSCF / eV | 3.371 |
| f(S1) SA-CASSCF | 0.286771073 |
| f(S2) SA-CASSCF | 0.028458253 |
| E(S1) SC-NEVPT2 / eV | 2.965 |
| E(S2) SC-NEVPT2 / eV | 3.974 |
| E(T1) SC-NEVPT2 / eV | 2.818 |
| E(T2) SC-NEVPT2 / eV | 3.573 |
| f(S1) SC-NEVPT2 | 0.253435646 |
| f(S2) SC-NEVPT2 | 0.026066702 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZOYQIN |
| SMILES | COC(=O)C=C(C(=O)OC)C1=C2N(C)C(C3=C(C=CS3)C2=CS1)C(C(=O)OC)=C(OC(C)=O)C(=O)OC |
| InChI | InChI=1S/C24H23NO10S2/c1-11(26)35-19(24(30)34-6)16(23(29)33-5)18-20-12(7-8-36-20)14-10-37-21(17(14)25(18)2)13(22(28)32-4)9-15(27)31-3/h7-10,18H,1-6H3 |
| Molecular Formula | C24 H23 N1 O10 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZOYQIN&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* |