Published April 29, 2026
| Version v1.0
Dataset
Open
MULHIL
Description
Excited state energies, ORCA output file and optimised ground state geometry of MULHIL. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-0029-1216957 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.343 |
| E(S2) SA-CASSCF / eV | 5.93 |
| E(T1) SA-CASSCF / eV | 3.387 |
| E(T2) SA-CASSCF / eV | 4.474 |
| f(S1) SA-CASSCF | 0.851946218 |
| f(S2) SA-CASSCF | 0.209594822 |
| E(S1) SC-NEVPT2 / eV | 3.692 |
| E(S2) SC-NEVPT2 / eV | 4.807 |
| E(T1) SC-NEVPT2 / eV | 3.045 |
| E(T2) SC-NEVPT2 / eV | 4.447 |
| f(S1) SC-NEVPT2 | 0.588642545 |
| f(S2) SC-NEVPT2 | 0.169902911 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MULHIL |
| SMILES | Oc1ccccc1NC=C1C(=O)c2ccccc2OC1(O)C(F)(F)F |
| InChI | InChI=1S/C17H12F3NO4/c18-17(19,20)16(24)11(9-21-12-6-2-3-7-13(12)22)15(23)10-5-1-4-8-14(10)25-16/h1-9,21-22,24H |
| Molecular Formula | C17 H12 F3 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MULHIL&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* |