Published April 29, 2026
| Version v1.0
Dataset
Open
LIQDAR
Description
Excited state energies, ORCA output file and optimised ground state geometry of LIQDAR. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja073264v (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.489 |
| E(S2) SA-CASSCF / eV | 5.875 |
| E(T1) SA-CASSCF / eV | 2.736 |
| E(T2) SA-CASSCF / eV | 4.183 |
| f(S1) SA-CASSCF | 0.085679393 |
| f(S2) SA-CASSCF | 0.830735644 |
| E(S1) SC-NEVPT2 / eV | 3.507 |
| E(S2) SC-NEVPT2 / eV | 5.148 |
| E(T1) SC-NEVPT2 / eV | 2.722 |
| E(T2) SC-NEVPT2 / eV | 4.247 |
| f(S1) SC-NEVPT2 | 0.080349573 |
| f(S2) SC-NEVPT2 | 0.495916869 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LIQDAR |
| SMILES | CC(=O)OC1(C)C(=O)C(=C2C(O)C3(CCCO3)N(Cc3ccccc3)C=C2C1=O)Cl |
| InChI | InChI=1S/C22H22ClNO6/c1-13(25)30-21(2)18(26)15-12-24(11-14-7-4-3-5-8-14)22(9-6-10-29-22)19(27)16(15)17(23)20(21)28/h3-5,7-8,12,19,27H,6,9-11H2,1-2H3 |
| Molecular Formula | C22 H22 Cl1 N1 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LIQDAR&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* |