使用该功能发表的代表性工作：

• M(CO)8(M=Ca、Sr、Ba)也遵守18电子规则(Science, 2018)
• 使用ETS－NOCV研究MAO表面活化、成键相互作用
• ETS-NOCV description of σ-hole bonding
• Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV)
• Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method
• Metal-interacted histidine dimer: an ETS-NOCV and XANES study
• Spin-resolved NOCV analysis of the zeolite framework influence on the interaction of NO with Cu(I/II) sites in zeolites|Spin-resolved NOCV analysis of the zeolite framework influence on the interaction of NO with Cu(I/II) sites in zeolites
• QTAIM and ETS-NOCV Analyses of Intramolecular CH···HC Interactions in Metal Complexes
• Bonding in Ammonia Borane: An Analysis Based on the Natural Orbitals for Chemical Valence and the Extended Transition State Method (ETS-NOCV)
• Physical Nature of Interactions in ZnII Complexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies
• Bond-strengthening π backdonation in a transition-metal π-diborene complex, (NATURE CHEMISTRY)
• Origin of Binding of Ammonia–Borane to Transition-Metal-Based Catalysts: An Insight from the Charge and Energy Decomposition Method ETS-NOCV

参考文献：

Applications of the ETS-NOCV method in descriptions of chemical reactions，

Mariusz Paweł Mitoraj, Monika Parafiniuk, Monika Srebro, Michał Handzlik, Agnieszka Buczek, Artur Michalak

J Mol Model (2011) 17:2337–2352

在片段之间成键的时候，如果alpha电子和beta电子的行为是相同的，那么ETS-NOCV > ETS-NOCV analysis选项可以选择close-shell（当然选择open-shell也可以，只是得到的alpha和beta的结果是一样的）；如果alpha电子和beta电子的行为不同，那么ETS-NOCV > ETS-NOCV analysis选项里面必须选择open-shell。

• ETS-NOCV-HCN
• ETS-NOCV-HCN-ChargedFrag
• ETS-NOCV-Cycloaddition

NOCV orbital、NOCV density、NOCV Def(ference) density的化学直观含义，参考：ETS-NOCV理论

该方法缺点：不精确、严格，计算速度较快。 真正精确、严格的开壳层片段分析、ETS-NOCV计算，需要使用BAND模块（使用Unrestricted方法来精确计算片段，然后用Unrestricted片段来计算整个分子体系），可以得到精确的EDA信息、NOCV信息，但缺点是：目前的版本尚不能定量列出碎片轨道怼NOCV轨道的贡献大小，只能在View中定性地看到。参考：Unrestricted二重态片段的能量分解(EDA)与ETS-NOCV分析：CH3-CH3