Published April 29, 2026
| Version v1.0
Dataset
Open
CEDYEQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of CEDYEQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ic051522o (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.459 |
| E(S2) SA-CASSCF / eV | 5.625 |
| E(T1) SA-CASSCF / eV | 2.886 |
| E(T2) SA-CASSCF / eV | 4.242 |
| f(S1) SA-CASSCF | 0.032305521 |
| f(S2) SA-CASSCF | 0.222499945 |
| E(S1) SC-NEVPT2 / eV | 4.082 |
| E(S2) SC-NEVPT2 / eV | 4.443 |
| E(T1) SC-NEVPT2 / eV | 3.002 |
| E(T2) SC-NEVPT2 / eV | 4.097 |
| f(S1) SC-NEVPT2 | 0.032191905 |
| f(S2) SC-NEVPT2 | 0.161451259 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CEDYEQ |
| SMILES | SCCN1C(=O)c2cccc3cccc(C1=O)c23 |
| InChI | InChI=1S/C14H11NO2S/c16-13-10-5-1-3-9-4-2-6-11(12(9)10)14(17)15(13)7-8-18/h1-6,18H,7-8H2 |
| Molecular Formula | C14 H11 N1 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEDYEQ&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* |