| 查看: 257 | 回复: 0 | ||
[求助]
qst2构象过渡态优化，为什么优化后的过渡态能量比其中的产物构象能量低？
|
|
输入文件如下 %mem=1GB %chk=C:\ZZ-19\ts2.chk #p opt=qst2 freq=noraman b3lyp/6-31+g(d,p) scrf=(iefpcm,solvent=methanol) 19 0 1 S 3.67782200 2.67683800 -0.19383600 N 1.16962000 1.86528800 -0.07919700 H 0.98338700 2.86272300 -0.15830000 N -3.38385600 1.10419800 -0.04503400 C -2.19986300 0.50183700 -0.00072500 C 2.48812900 1.47731700 -0.08167600 N 0.16179900 0.95949200 -0.02610000 N 2.67055300 0.14166700 -0.01393900 H 1.81006500 -0.39833400 -0.06238800 C -1.04594900 1.40592400 -0.05394600 H -1.27316200 2.47345900 -0.11894800 C -3.17111900 -1.69855800 0.13651800 H -3.09083600 -2.77980200 0.20653300 C -4.51018600 0.33536700 -0.00123500 C -4.45719400 -1.09402700 0.09106000 C 3.88040500 -0.60544400 0.01279400 C -2.04683200 -0.91347600 0.09146900 H -1.05307100 -1.34396500 0.12427700 C -5.77790300 0.97723200 -0.04910900 H -5.80353700 2.06023500 -0.11878100 C 4.96273200 -0.25160700 0.82868400 H 4.91103600 0.64005600 1.44018100 C -5.66803800 -1.83316900 0.13227100 H -5.62165500 -2.91658400 0.20178400 C 3.93663900 -1.77539500 -0.75757800 H 3.09284900 -2.04711600 -1.38537300 C -6.88474700 -1.18294000 0.08410900 H -7.80792600 -1.75337300 0.11598000 C 6.16652700 -2.22363800 0.07746800 H 7.05460500 -2.84765600 0.10225400 C 6.10249600 -1.05895600 0.84928900 H 6.93899600 -0.77906300 1.48269200 C -6.93796900 0.23180300 -0.00722000 H -7.90275500 0.72867600 -0.04436900 C 5.07609600 -2.58192100 -0.72084600 H 5.11069700 -3.48528700 -1.32222900 Title Card Required 0 1 S -1.67424000 3.18329700 -0.00389100 N -1.54071900 0.47543200 -0.08154700 H -2.01236200 -0.42222400 -0.18983700 N 2.62749500 0.31623300 0.02668500 C 1.87451300 -0.76367300 -0.14849100 C -2.29951700 1.60945100 -0.02559700 N -0.18357100 0.50262600 -0.04287600 N -3.64476400 1.40080400 -0.01010300 H -4.18889500 2.24760700 -0.11944800 C 0.40791100 -0.63220300 -0.17527900 H -0.15738800 -1.55935500 -0.31820100 C 3.78449200 -2.23476000 -0.30231200 H 4.22830300 -3.21821800 -0.42923700 C 3.98053400 0.16935200 0.04416100 C 4.62129400 -1.10512300 -0.11809400 C -4.35920000 0.16292800 0.05316700 C 2.41978300 -2.06999400 -0.31829100 H 1.75680400 -2.91765700 -0.45854300 C 4.78954500 1.32629900 0.23078400 H 4.29348000 2.28415300 0.35198400 C -5.31558100 -0.11659800 -0.93213000 H -5.46940000 0.58601000 -1.74540500 C 6.03993200 -1.18097900 -0.08819000 H 6.51731500 -2.14932300 -0.21164100 C -4.15303200 -0.73579500 1.10997400 H -3.43984700 -0.49928000 1.89344100 C 6.79537800 -0.04209200 0.09435000 H 7.87899600 -0.10514000 0.11617000 C -5.84346100 -2.20525700 0.17945300 H -6.41885900 -3.12445900 0.22815500 C -6.06026800 -1.29573000 -0.86083000 H -6.80265600 -1.50658200 -1.62440900 C 6.16328800 1.21990600 0.25463600 H 6.77278500 2.10725900 0.39702300 C -4.88815100 -1.92307800 1.16066900 H -4.72428600 -2.61712600 1.97920300 优化后，过渡态只有一个虚频。反应物能量大约为（R）-1273.50，产物（P）-1273.49260285，而过渡态能量为-1273.49298025 模仿的文献crystengcomm, 2012, 14, 3039 |
回复此楼» 猜你喜欢
德国亥姆霍兹国家研究联合会-表面科学研究所诚邀优秀学子攻读博士学位
已经有21人回复
-
请问如何鉴别TPU和普通PU材料
已经有4人回复
-
物理化学论文润色/翻译怎么收费?
已经有81人回复
-
汕头大学化学招调剂，相关内容如下。
已经有4人回复
-
求助火焰封管的时候管子炸了
已经有1人回复
-
请问四氢呋喃溶解的聚合物用甲醇沉淀时，如何使沉淀过程加速？
已经有2人回复
-
七嗪类物质合成求助
已经有0人回复
-
半透性容器进行高湿或者低湿研究
已经有0人回复
