Published April 29, 2026
| Version v1.0
Dataset
Open
FUMTUC
Description
Excited state energies, ORCA output file and optimised ground state geometry of FUMTUC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.3891/acta.chem.scand.41b-0499 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.28 |
| E(S2) SA-CASSCF / eV | 6.395 |
| E(T1) SA-CASSCF / eV | 3.58 |
| E(T2) SA-CASSCF / eV | 4.812 |
| f(S1) SA-CASSCF | 0.176208091 |
| f(S2) SA-CASSCF | 0.995683875 |
| E(S1) SC-NEVPT2 / eV | 4.483 |
| E(S2) SC-NEVPT2 / eV | 4.601 |
| E(T1) SC-NEVPT2 / eV | 3.173 |
| E(T2) SC-NEVPT2 / eV | 4.415 |
| f(S1) SC-NEVPT2 | 0.153566285 |
| f(S2) SC-NEVPT2 | 0.697955272 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FUMTUC |
| SMILES | COc1ccc(cc1OC)C=C(Oc1c(OC)cccc1OC)C(O)=O |
| InChI | InChI=1S/C19H20O7/c1-22-13-9-8-12(10-16(13)25-4)11-17(19(20)21)26-18-14(23-2)6-5-7-15(18)24-3/h5-11H,1-4H3,(H,20,21) |
| Molecular Formula | C19 H20 O7 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FUMTUC&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* |