Published April 29, 2026
| Version v1.0
Dataset
Open
JAZCAR
Description
Excited state energies, ORCA output file and optimised ground state geometry of JAZCAR. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.cgd.7b00580 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.32 |
| E(S2) SA-CASSCF / eV | 4.908 |
| E(T1) SA-CASSCF / eV | 1.859 |
| E(T2) SA-CASSCF / eV | 3.619 |
| f(S1) SA-CASSCF | 6.66e-06 |
| f(S2) SA-CASSCF | 1.19e-06 |
| E(S1) SC-NEVPT2 / eV | 3.939 |
| E(S2) SC-NEVPT2 / eV | 4.152 |
| E(T1) SC-NEVPT2 / eV | 1.768 |
| E(T2) SC-NEVPT2 / eV | 3.416 |
| f(S1) SC-NEVPT2 | 6.4e-06 |
| f(S2) SC-NEVPT2 | 9.54e-07 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JAZCAR |
| SMILES | COC(=O)C(C(=O)OC)=C1C=CC(C=C1)=C(C(=O)OC)C(=O)OCCBr |
| InChI | InChI=1S/C17H17BrO8/c1-23-14(19)12(15(20)24-2)10-4-6-11(7-5-10)13(16(21)25-3)17(22)26-9-8-18/h4-7H,8-9H2,1-3H3 |
| Molecular Formula | C17 H17 Br1 O8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JAZCAR&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* |