Published April 29, 2026
| Version v1.0
Dataset
Open
SOFMIK
Description
Excited state energies, ORCA output file and optimised ground state geometry of SOFMIK. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2008.05.044 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.133 |
| E(S2) SA-CASSCF / eV | 4.922 |
| E(T1) SA-CASSCF / eV | 3.425 |
| E(T2) SA-CASSCF / eV | 4.356 |
| f(S1) SA-CASSCF | 0.306506035 |
| f(S2) SA-CASSCF | 0.031908382 |
| E(S1) SC-NEVPT2 / eV | 4.061 |
| E(S2) SC-NEVPT2 / eV | 5.087 |
| E(T1) SC-NEVPT2 / eV | 3.541 |
| E(T2) SC-NEVPT2 / eV | 4.37 |
| f(S1) SC-NEVPT2 | 0.301153553 |
| f(S2) SC-NEVPT2 | 0.032979939 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SOFMIK |
| SMILES | COC(=O)C1=C(N(CCCCCl)C2=C1CCCC2)c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C20H23ClN2O4/c1-27-20(24)18-16-6-2-3-7-17(16)22(13-5-4-12-21)19(18)14-8-10-15(11-9-14)23(25)26/h8-11H,2-7,12-13H2,1H3 |
| Molecular Formula | C20 H23 Cl1 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SOFMIK&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* |