Published April 29, 2026
| Version v1.0
Dataset
Open
ESAGIQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of ESAGIQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2016.08.004 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.679 |
| E(S2) SA-CASSCF / eV | 4.931 |
| E(T1) SA-CASSCF / eV | 3.101 |
| E(T2) SA-CASSCF / eV | 3.587 |
| f(S1) SA-CASSCF | 0.626208013 |
| f(S2) SA-CASSCF | 0.556287826 |
| E(S1) SC-NEVPT2 / eV | 3.238 |
| E(S2) SC-NEVPT2 / eV | 3.747 |
| E(T1) SC-NEVPT2 / eV | 2.801 |
| E(T2) SC-NEVPT2 / eV | 3.231 |
| f(S1) SC-NEVPT2 | 0.433284376 |
| f(S2) SC-NEVPT2 | 0.422635237 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ESAGIQ |
| SMILES | COc1cccc(C=NC2=NC(=CS2)C2=Cc3ccccc3OC2=O)c1O |
| InChI | InChI=1S/C20H14N2O4S/c1-25-17-8-4-6-13(18(17)23)10-21-20-22-15(11-27-20)14-9-12-5-2-3-7-16(12)26-19(14)24/h2-11,23H,1H3 |
| Molecular Formula | C20 H14 N2 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ESAGIQ&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* |