Published April 29, 2026
| Version v1.0
Dataset
Open
QAMJUM
Description
Excited state energies, ORCA output file and optimised ground state geometry of QAMJUM. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-2007-990891 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.292 |
| E(S2) SA-CASSCF / eV | 6.283 |
| E(T1) SA-CASSCF / eV | 3.174 |
| E(T2) SA-CASSCF / eV | 4.783 |
| f(S1) SA-CASSCF | 0.695089617 |
| f(S2) SA-CASSCF | 0.112592487 |
| E(S1) SC-NEVPT2 / eV | 3.236 |
| E(S2) SC-NEVPT2 / eV | 5.492 |
| E(T1) SC-NEVPT2 / eV | 2.98 |
| E(T2) SC-NEVPT2 / eV | 4.102 |
| f(S1) SC-NEVPT2 | 0.524203185 |
| f(S2) SC-NEVPT2 | 0.098403782 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QAMJUM |
| SMILES | COC(=O)C1=C2Nc3ccccc3N2C(O)(C(=C1)C(=O)C(F)(F)F)C(F)(F)F |
| InChI | InChI=1S/C16H10F6N2O4/c1-28-13(26)7-6-8(11(25)15(17,18)19)14(27,16(20,21)22)24-10-5-3-2-4-9(10)23-12(7)24/h2-6,23,27H,1H3 |
| Molecular Formula | C16 H10 F6 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QAMJUM&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* |