3 1
C -0.28987265 2.02196210 1.04674425
C 1.18464860 1.64016178 0.78484656
H 1.75787499 2.54310894 0.80623577
H 1.51557302 0.97726080 1.55532720
C 2.71596570 1.32806323 -1.34022500
C 1.41608734 0.96871434 -0.59669917
O 0.62514822 0.13751880 -1.15222892
O -1.29080590 1.28613729 0.66694067
F 3.10801500 0.27750828 -2.09390413
F 3.68516153 1.62409344 -0.44752559
F 2.49637783 2.39824934 -2.13268653
C -0.55610901 3.31936068 1.82883994
C 0.41372870 4.13005832 2.32547780
S -2.16142665 3.96283331 2.20922570
C -0.16362079 5.43930315 2.92470479
H 1.45799846 3.89693468 2.29636617
C -1.51638891 5.50222182 2.80636116
H 0.43630837 6.20834822 3.36709327
H -2.11133264 6.36363107 3.03992207
Eu -1.24808218 -0.96367444 -0.02046865
C -4.82757039 -3.67432946 1.66133176
C -4.71704376 -4.88876538 1.07643554
C -3.65236037 -5.11998327 0.20183373
C -2.75212139 -4.08780713 -0.04405847
C -3.89367960 -2.66839771 1.36323103
C -3.47884447 -6.36470405 -0.42214688
C -1.65408378 -4.30227698 -0.88568941
C -1.48119235 -5.54911009 -1.47799050
C -2.41555409 -6.57301829 -1.24861606
C -0.36462596 -5.75292165 -2.28525578
H -0.20876248 -6.69347392 -2.76924042
C 0.52229547 -4.73927196 -2.44336875
C 0.29041592 -3.49463338 -1.82265084
H -4.18093340 -7.15376223 -0.24272372
H -5.62278746 -3.47861891 2.35132622
H -5.43082675 -5.65902903 1.28367982
H -3.98509538 -1.70537742 1.82180486
H -2.29176756 -7.52074927 -1.72551134
H 1.39954181 -4.88463157 -3.03879787
H 0.99362452 -2.69700820 -1.95316910
N -2.95116927 -2.93220702 0.54419910
N -0.76603310 -3.34710657 -1.11824092
C -2.25717557 0.39773478 -4.44406619
C -2.33942559 0.25630109 -2.91321361
C -3.19538851 1.30443854 -2.15477727
C -3.97170930 0.72769833 -0.94007010
H -2.56656725 2.10187896 -1.81792151
H -3.92028793 1.67501604 -2.84807371
C 1.27333381 -2.18195170 1.89855926
C 0.34964943 -2.49185202 3.10358167
C -0.83552813 -1.50845821 3.29709254
H -0.04285414 -3.48309483 2.97995691
H 0.94873772 -2.44109702 3.98759360
C -1.25132575 -1.23033928 4.74935873
O -3.51788811 -0.13321320 -0.11019183
O -1.69045938 -0.70319973 -2.34853896
C -5.39826727 1.25724660 -0.73491430
C -5.99436711 2.16709560 -1.54669745
S -6.49052176 0.77944664 0.57619758
C -7.35725156 2.64793835 -0.98472824
H -5.56753179 2.51677404 -2.46317456
C -7.65896607 2.05797114 0.20250142
H -7.97922302 3.37183978 -1.47014131
H -8.48526138 2.32992651 0.82514163
F -2.07024118 -0.81835602 -4.99714767
F -1.22014402 1.20274926 -4.77137835
F -3.40646599 0.93209358 -4.90711283
C 2.78205133 -2.44523041 2.05946614
C 3.38602811 -2.94300719 3.16870853
S 3.97333905 -2.13633123 0.78590942
C 4.88522994 -3.27088092 2.91713576
H 2.88740010 -3.10275414 4.10046681
C 5.27036901 -2.97740253 1.64564840
H 5.53698712 -3.68963541 3.65396302
H 6.22147181 -3.22439772 1.22228771
O 0.90262060 -1.73899395 0.75762708
O -1.50980989 -0.92025358 2.35476044
F -0.17004434 -1.31379955 5.55219901
F -2.17152555 -2.13933000 5.13620427
F -1.77558719 0.01040721 4.83301429
C O H N F S 0
6-31G*
****
Eu 0
MWB52
****
Eu
MWB52
作者Author: wzkchem5 时间: 5 day ago
配体上没有单电子，Eu的单电子被赝化掉了，因此自旋多重度为1。
此外实验上2位氢原子几乎必然是脱掉的状态（没脱掉的这种状态只有强酸性条件下才存在，但强酸性条件下配体也掉了），需要去掉氢并重新判断电荷作者Author: 声聚变 时间: 5 day ago