Published April 29, 2026
| Version v1.0
Dataset
Open
QAMMAU
Description
Excited state energies, ORCA output file and optimised ground state geometry of QAMMAU. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.jlumin.2011.03.041 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.31 |
| E(S2) SA-CASSCF / eV | 5.899 |
| E(T1) SA-CASSCF / eV | 3.515 |
| E(T2) SA-CASSCF / eV | 4.473 |
| f(S1) SA-CASSCF | 0.030677294 |
| f(S2) SA-CASSCF | 1.474201732 |
| E(S1) SC-NEVPT2 / eV | 3.714 |
| E(S2) SC-NEVPT2 / eV | 4.84 |
| E(T1) SC-NEVPT2 / eV | 3.252 |
| E(T2) SC-NEVPT2 / eV | 3.857 |
| f(S1) SC-NEVPT2 | 0.027961138 |
| f(S2) SC-NEVPT2 | 0.928207753 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QAMMAU |
| SMILES | COc1ccc(C=Nc2ccc(cc2)C(O)=O)c(O)c1 |
| InChI | InChI=1S/C15H13NO4/c1-20-13-7-4-11(14(17)8-13)9-16-12-5-2-10(3-6-12)15(18)19/h2-9,17H,1H3,(H,18,19) |
| Molecular Formula | C15 H13 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QAMMAU&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* |