Published April 29, 2026
| Version v1.0
Dataset
Open
SANKIC
Description
Excited state energies, ORCA output file and optimised ground state geometry of SANKIC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1023/B:RUCB.0000042295.70355.47 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.628 |
| E(S2) SA-CASSCF / eV | 6.874 |
| E(T1) SA-CASSCF / eV | 4.256 |
| E(T2) SA-CASSCF / eV | 4.616 |
| f(S1) SA-CASSCF | 0.018076137 |
| f(S2) SA-CASSCF | 0.050057515 |
| E(S1) SC-NEVPT2 / eV | 4.206 |
| E(S2) SC-NEVPT2 / eV | 5.35 |
| E(T1) SC-NEVPT2 / eV | 4.001 |
| E(T2) SC-NEVPT2 / eV | 4.382 |
| f(S1) SC-NEVPT2 | 0.017180951 |
| f(S2) SC-NEVPT2 | 0.030627898 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SANKIC |
| SMILES | COC(=O)C(CC(N1C(=O)c2ccccc2C1=O)C(=O)OC)N1C(C)Cc2ccccc12 |
| InChI | InChI=1S/C24H24N2O6/c1-14-12-15-8-4-7-11-18(15)25(14)19(23(29)31-2)13-20(24(30)32-3)26-21(27)16-9-5-6-10-17(16)22(26)28/h4-11,14,19-20H,12-13H2,1-3H3 |
| Molecular Formula | C24 H24 N2 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SANKIC&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* |