Assessment of XC functionals for the study of organic molecules with superhalogen substitution. A systematic comparison between DFT and CCSD(T).

A systematic density functional theory study, including 17 exchange-correlation functionals, was performed on 22 composite structures consisting of organic molecules, e.g., ethylene, ethane, and benzene, and superhalogen substitutions arising from [MgX3]- and [Mg2X5]- (X = F, Cl). Range-separated hybrid functionals ωB97M-V, ωB97X-D3(BJ), ωB97XD, ωB97X, and CAM-B3LYP, as well as double-hybrid functionals B2PLYP and DSD-PBEP86-D3(BJ), are verified to provide reliable results with accuracy approaching that at the coupled-cluster single double triple [CCSD(T)] level. The basis set effect of density functional theory calculation is usually moderate, and triple-ξ quality, e.g., Def2-TZVP, is enough in most cases. In addition, the average values from HF and MP2 method, indicated as (MP2 + HF)/2, are also quite close to those of CCSD(T).

[Morphology-based criteria for ultrasonic assessment of axillary lymph node status in primary breast cancer].

OBJECTIVE: To evaluate the morphology-based criteria for the ultrasonic assessment of axillary lymph node in primary breast cancer. METHODS: A total of 2256 T0-2N0 patients underwent axillary ultrasound preoperatively. Lymph nodes were classified as normal if no node was found or cortex thickness was even and < 3 mm; abnormal, (1) if cortex thickness was even but ≥ 3 mm or (2) focally thickened cortex ≥ 3 mm or (3) fatty hilum was absent. The patients in the abnormal group underwent ultrasound guided fine-needle aspiration (US-FNA). Except for positive lymph nodes, all the others underwent sentinel lymph node biopsy (SLNB). RESULTS: In this series, 692 (30.7%) were pathologically confirmed positive LNs. Among them, 214 (9.5%) were identified by US-FNA. And 361 were abnormal according to the above mentioned criteria. The proportions were 11.6%, 54.8% and 33.5% in Group 1-3 respectively. The sensitivity, specificity, positive and negative predictive values of these criteria alone were 35.8%, 92.8%, 68.7% and 76.6% respectively. CONCLUSION: The present morphology-based criteria for the ultrasonic assessment of lymph node status is both effective and practical in primary breast cancer.

[Diagnostic value and health economic evaluation of ultrasound-combined fine-needle aspiration cytology in primary breast cancer].

OBJECTIVE: To explore the diagnostic value and health economic evaluation of ultrasound-combined fine-needle aspiration cytology for axillary lymph node status in breast cancer. METHODS: We reviewed retrospectively collected the data from 2503 cases of biopsy-proved breast cancer (T0-2) at our breast center between May 2005 and June 2010. The diagnostic fees of ultrasound-combined fine-needle aspiration cytology and clinical examination were calculated and assessed with cost-minimization analysis. RESULTS: Ultrasound-combined fine-needle aspiration cytology prevented 10.9 percent of the patients with positive clinical findings from unnecessary sentinel lymph node biopsy and achieved a saving of 155.55 RMB per patient. However, only 29.4 percent of the cases were diagnosed with ultrasonographic abnormal axillary nodes. CONCLUSIONS: Ultrasound-combined fine-needle aspiration cytology has great application values. The ultrasonic diagnostic criteria of abnormal axillary nodes should be loosened.