Published April 29, 2026
| Version v1.0
Dataset
Open
JIZXUM
Description
Excited state energies, ORCA output file and optimised ground state geometry of JIZXUM. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccr1d6c (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.046 |
| E(S2) SA-CASSCF / eV | 6.069 |
| E(T1) SA-CASSCF / eV | 2.899 |
| E(T2) SA-CASSCF / eV | 3.119 |
| f(S1) SA-CASSCF | 3.34e-05 |
| f(S2) SA-CASSCF | 0.697131671 |
| E(S1) SC-NEVPT2 / eV | 3.166 |
| E(S2) SC-NEVPT2 / eV | 4.383 |
| E(T1) SC-NEVPT2 / eV | 3.044 |
| E(T2) SC-NEVPT2 / eV | 3.369 |
| f(S1) SC-NEVPT2 | 3.47e-05 |
| f(S2) SC-NEVPT2 | 0.503457407 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JIZXUM |
| SMILES | Cc1cc(C)nc(NC(=S)NC(=O)C2=CC=C(O2)c2ccc(Cl)cc2C(F)(F)F)n1 |
| InChI | InChI=1S/C19H14ClF3N4O2S/c1-9-7-10(2)25-17(24-9)27-18(30)26-16(28)15-6-5-14(29-15)12-4-3-11(20)8-13(12)19(21,22)23/h3-8H,1-2H3,(H2,24,25,26,27,28,30) |
| Molecular Formula | C19 H14 Cl1 F3 N4 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JIZXUM&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* |