Published April 29, 2026
| Version v1.0
Dataset
Open
JEXMAB
Description
Excited state energies, ORCA output file and optimised ground state geometry of JEXMAB. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b610565c (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.434 |
| E(S2) SA-CASSCF / eV | 5.679 |
| E(T1) SA-CASSCF / eV | 3.561 |
| E(T2) SA-CASSCF / eV | 3.709 |
| f(S1) SA-CASSCF | 0.088778378 |
| f(S2) SA-CASSCF | 0.418223967 |
| E(S1) SC-NEVPT2 / eV | 3.749 |
| E(S2) SC-NEVPT2 / eV | 4.075 |
| E(T1) SC-NEVPT2 / eV | 2.826 |
| E(T2) SC-NEVPT2 / eV | 3.269 |
| f(S1) SC-NEVPT2 | 0.066562977 |
| f(S2) SC-NEVPT2 | 0.276063331 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | JEXMAB |
| SMILES | O=C1N(c2ccc(cc2)C#Cc2ccc3ccccc3c2)C(=O)c2cccc3cccc1c23 |
| InChI | InChI=1S/C30H17NO2/c32-29-26-9-3-7-23-8-4-10-27(28(23)26)30(33)31(29)25-17-14-20(15-18-25)11-12-21-13-16-22-5-1-2-6-24(22)19-21/h1-10,13-19H |
| Molecular Formula | C30 H17 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JEXMAB&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* |