Published April 29, 2026
| Version v1.0
Dataset
Open
XAMJUT
Description
Excited state energies, ORCA output file and optimised ground state geometry of XAMJUT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(30.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.saa.2017.02.047 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.968 |
| E(S2) SA-CASSCF / eV | 5.859 |
| E(T1) SA-CASSCF / eV | 3.559 |
| E(T2) SA-CASSCF / eV | 3.973 |
| f(S1) SA-CASSCF | 0.144727092 |
| f(S2) SA-CASSCF | 0.917521876 |
| E(S1) SC-NEVPT2 / eV | 3.826 |
| E(S2) SC-NEVPT2 / eV | 4.329 |
| E(T1) SC-NEVPT2 / eV | 3.24 |
| E(T2) SC-NEVPT2 / eV | 3.409 |
| f(S1) SC-NEVPT2 | 0.126107424 |
| f(S2) SC-NEVPT2 | 0.599155321 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XAMJUT |
| SMILES | COc1cc(ccc1O)C=Nc1cc(ccc1N)N(=O)=O |
| InChI | InChI=1S/C14H13N3O4/c1-21-14-6-9(2-5-13(14)18)8-16-12-7-10(17(19)20)3-4-11(12)15/h2-8,18H,15H2,1H3 |
| Molecular Formula | C14 H13 N3 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XAMJUT&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* |