Published April 29, 2026
| Version v1.0
Dataset
Open
WUJTUS
Description
Excited state energies, ORCA output file and optimised ground state geometry of WUJTUS. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.jinorgbio.2015.05.009 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.282 |
| E(S2) SA-CASSCF / eV | 8.247 |
| E(T1) SA-CASSCF / eV | 4.488 |
| E(T2) SA-CASSCF / eV | 4.873 |
| f(S1) SA-CASSCF | 0.034429503 |
| f(S2) SA-CASSCF | 0.080344429 |
| E(S1) SC-NEVPT2 / eV | 4.433 |
| E(S2) SC-NEVPT2 / eV | 6.013 |
| E(T1) SC-NEVPT2 / eV | 4.533 |
| E(T2) SC-NEVPT2 / eV | 4.597 |
| f(S1) SC-NEVPT2 | 0.032958348 |
| f(S2) SC-NEVPT2 | 0.043189538 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WUJTUS |
| SMILES | COC(=O)C12CN(CCO)CC(C1O)(C(N(C)C2c1ccccn1)c1ccccn1)C(=O)OC |
| InChI | InChI=1S/C24H30N4O6/c1-27-18(16-8-4-6-10-25-16)23(21(31)33-2)14-28(12-13-29)15-24(20(23)30,22(32)34-3)19(27)17-9-5-7-11-26-17/h4-11,18-20,29-30H,12-15H2,1-3H3 |
| Molecular Formula | C24 H30 N4 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WUJTUS&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* |