Published April 29, 2026
| Version v1.0
Dataset
Open
SESQOX
Description
Excited state energies, ORCA output file and optimised ground state geometry of SESQOX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(66.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536806045429 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.036 |
| E(S2) SA-CASSCF / eV | 5.892 |
| E(T1) SA-CASSCF / eV | 2.876 |
| E(T2) SA-CASSCF / eV | 3.181 |
| f(S1) SA-CASSCF | 3.08e-05 |
| f(S2) SA-CASSCF | 0.561986698 |
| E(S1) SC-NEVPT2 / eV | 3.038 |
| E(S2) SC-NEVPT2 / eV | 4.525 |
| E(T1) SC-NEVPT2 / eV | 2.916 |
| E(T2) SC-NEVPT2 / eV | 3.279 |
| f(S1) SC-NEVPT2 | 3.08e-05 |
| f(S2) SC-NEVPT2 | 0.431581103 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SESQOX |
| SMILES | Cc1cc(C)nc(NC(=S)NC(=O)c2cccc(Oc3ccc(cc3Cl)C(F)(F)F)c2)n1 |
| InChI | InChI=1S/C21H16ClF3N4O2S/c1-11-8-12(2)27-19(26-11)29-20(32)28-18(30)13-4-3-5-15(9-13)31-17-7-6-14(10-16(17)22)21(23,24)25/h3-10H,1-2H3,(H2,26,27,28,29,30,32) |
| Molecular Formula | C21 H16 Cl1 F3 N4 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SESQOX&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* |