Academic Integrity Review: "Metal-Centered Boron-Wheel Cluster of Y©B11 2− with Rare D11h Symmetry" (Inorganic Chemistry, 2024)

Academic fraud report · Geng Detector

Summary

Verdict: No evidence of academic fraud or integrity violations was identified. This report covers a purely computational/theoretical chemistry paper that computes and characterizes a Y@B11 2− boron-wheel cluster using global structure search (TGMin), DFT (PBE0), wavefunction theory (CCSD(T)), and bond analysis (AdNDP, ETS-NOCV). All five standard review categories—image reuse, fabricated data, image splicing, statistical anomalies, and methodology/citation overuse—returned no findings of concern. The work contains no experimental images (e.g., Western blots, microscopy), and all reported numerical values (e.g., 3.86 kcal/mol, -0.28 eV, 1.51 eV; ETS-NOCV entries -1719.15, -1406.42) display the high-precision characteristics of authentic quantum-chemistry output. Software versions cited (Gaussian 16 A.03, ADF 2019.314, ORCA 4.2.1, Multiwfn 3.8) predate the 2024 publication. Submission timeline (received Dec 30, 2023; accepted March 2024) is normal. Confidence is high for a clean verdict, though the inherent limitation is that computational-output fraud is extremely difficult to detect from a published manuscript alone.

Verdict

Clean (no fraud indicators detected). The paper is a computational chemistry study of the Y@B11 2− endohedral boron-wheel cluster; all generated figures are software-rendered molecular structures, orbitals, and potential-energy surfaces, and all numerical data are quantum-chemical outputs. No anomalies were found in any of the reviewed categories.

Key findings

Image reuse: No duplicative, flipped, or cropped figures detected across Figures 1–5. The paper uses no experimental photographic images (no Western blots, gels, or microscopy), so the typical image-duplication surface is absent.
Data fabrication: Reported values (e.g., 3.86 kcal/mol, -0.28 eV, 1.51 eV; Table 2 ETS-NOCV entries such as -1719.15 and -1406.42) are consistent with real CCSD(T)/DFT output precision and do not exhibit fabricated-data signatures (e.g., terminal-digit clustering on 0/5 or artificially uniform standard deviations). All cited values match the manuscript text.
Image splicing: No evidence of mismatched backgrounds, inconsistent resolution, or forced composition of dissimilar sources in Figures 1–5; figures are consistent with direct output from Multiwfn / Gaussian / ADF rendering pipelines.
Statistical anomalies: No inferential statistical tests (p-values, ANOVA) are present in this work; cross-validation between DFT (PBE0) and coupled-cluster (CCSD) results is internally consistent, with no p-hacking surface.
Productivity/citation behavior: Submission (Dec 30, 2023) → acceptance (March 2024) is a normal timeline; the research program is well-grounded in established boron-cluster literature (Wang L.S. group, Jun Li group). No signs of mass-production or coercive citation patterns.
Methods/citations: All software versions (Gaussian 16 A.03, ADF 2019.314, ORCA 4.2.1, Multiwfn 3.8) predate the 2024 publication date. Methodological description (TGMin search → high-level single-point energies → AdNDP/ETS-NOCV analysis) is self-consistent and supports the conclusions. No "future reagents" or fictitious plugins observed.

Evidence highlights

DOI: 10.1021/acs.inorgchem.3c04636
Journal: Inorganic Chemistry (2024)
Authors: Xin-Ran Dong, Jing-Xuan Zhang, Teng-Teng Chen, Cong-Qiao Xu, Jun Li
Specific numerical values verified in the original manuscript: 3.86 kcal/mol, -0.28 eV, 1.51 eV; ETS-NOCV entries -1719.15 and -1406.42
Software versions cited all predate publication: Gaussian 16 A.03 (2016), ADF 2019.314 (2019), ORCA 4.2.1 (2019), Multiwfn 3.8 (2019)
Timeline: received Dec 30, 2023; accepted March 2024

Notes

This is a pure computational/theoretical chemistry paper; raw data are code inputs, structural coordinates, and output files, with supporting information presumably archiving these artifacts. A reader cannot independently re-execute the calculations from the manuscript alone, so any undetected fabrication in the computational workflow would remain invisible to text-based forensics—the standard limitation of such audits.
The review categories analyzed follow the Geng framework (image reuse, data fabrication, image splicing, statistical anomalies, productivity, methods/citations). All were negative; reviewers explicitly recommend no further action (no contact with authors, no PubPeer post, no journal or institutional report).