Published April 29, 2026
| Version v1.0
Dataset
Open
XUQPEF
Description
Excited state energies, ORCA output file and optimised ground state geometry of XUQPEF. Full dataset available here: BenchmarkSet1500.csv.
Files
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(38.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo900730t (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.803 |
| E(S2) SA-CASSCF / eV | 5.177 |
| E(T1) SA-CASSCF / eV | 3.778 |
| E(T2) SA-CASSCF / eV | 3.85 |
| f(S1) SA-CASSCF | 0.000763404 |
| f(S2) SA-CASSCF | 1.11e-05 |
| E(S1) SC-NEVPT2 / eV | 3.908 |
| E(S2) SC-NEVPT2 / eV | 4.818 |
| E(T1) SC-NEVPT2 / eV | 3.839 |
| E(T2) SC-NEVPT2 / eV | 3.944 |
| f(S1) SC-NEVPT2 | 0.000784526 |
| f(S2) SC-NEVPT2 | 1.03e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XUQPEF |
| SMILES | CC1=C(N(C=C1)N1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 |
| InChI | InChI=1S/C19H13ClN2O2/c1-12-10-11-21(17(12)13-6-8-14(20)9-7-13)22-18(23)15-4-2-3-5-16(15)19(22)24/h2-11H,1H3 |
| Molecular Formula | C19 H13 Cl1 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XUQPEF&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* |