老师，我的这个L1显示我关键词输入有误，不知道CBS-QB3算能量如何加conver=6
CBS-QB3 (0 K)= -228.615633 CBS-QB3 Energy= -228.611367 CBS-QB3 Enthalpy= -228....
因为以前没计算过没有经验，所以参照网上的步骤一步一步来的，我发现第一步都是用CBS-QB3计算自由能...
CBS-QB3MechanismPyrolysis3-ethynylebenzo[b]thiophene3-ethynylebenzo[b]thiophene (3-EBT) is a significant intermediate in the pyrolysis of thiophenes. In this work, the pyrolysis mechanism of 3-EBT was investigated using density function theory at CBS-QB3 level. It was found that the ...
and CBS-QB3 study [J].Macromolecules,2005,38(24):10279-10285. 262 福州大学旗山校区学府北路机动车下穿地道工程建设单位:闽侯县住房和城乡建设局 项目负责人:张章镏 代建单位:福州市城乡建总集团有限公司 项目负责人:林澄盛 设计单位:福州市规划设计研究院集团有限公司 项目负责人:黄金龙 勘察单位:福州市勘...
A Database of Formation Enthalpies of Nitrogen Species by Compound Methods (CBS-QB3, CBS-APNO, G3, G4) 来自 掌桥科研 喜欢 0 阅读量: 61 作者:Simmie,John M 摘要: Accurate thermochemical data for compounds containing C/H/N/O are required to underpin kinetics simulation and modeling of the...
The G2, G3, CBS-QB3, and CBS-APNO model chemistry methods and the B3LYP, B3P86, mPW1PW, and PBE1PBE density functional theory (DFT) methods have been used ... IV Frank,ME Dunn,GC Shields - 《Journal of Physical Chemistry A》 被引量: 22发表: 2005年 Comparison of CBS-QB3, CB...
The CBS-QB3 method amounts to an extrapolation of energies to the CCSD(T) level in conjunction with a complete basis set. Based on the idea that the truncation of the basis set is an important source of error in molecular electronic structure calculations, the CBS-QB3 method was developed...
1) CBS-QB3 Influenc CBS-QB32) Core business model/Core business service CBM/CBS3) accelerator CBS 促进剂CBS 1. According to the technology decided by small scale test,the middle scale test of 200 t/a has been done for accelerator CBS. 该文通过对促进剂CBS小试所确定的工艺路线进行了...
These days, not so much. And that's a major issue for the Bears going into the most difficult part of their schedule. Playing behind a patchwork offensive line, Williams was sacked nine times and passed for just 120 yards during Sunday's19-3 lossto the lowly New England Patriots. The Be...