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ww1987

铁杆木虫 (小有名气)

应助: 0 (幼儿园)
金币: 6781.7
散金: 4
帖子: 168
在线: 310.1小时
虫号: 658113
注册: 2008-11-19
性别: GG
专业: 理论和计算化学

[交流] 【求助】帮我看看已有1人参与

帮我看看这个图是否画的对  （锌卟啉）
若是错误请帮我改正
谢谢

%mem=150MB
# opt b3lyp/6-31g(d) geom=connectivity test

xx

0 1
N                -0.00413971 -1.94372458 -0.10404364
N                -0.00413971 0.09787379 -2.21202991
N                -0.00413971 2.13947216 -0.10404364
N                -0.00413971 0.09787379 2.00394263
C                0.00742097 -2.77720904 0.96861168
C                -0.01570039 -2.77720904 -1.17669896
C                -0.05459744 -1.02106569 -2.99902888
C                0.04631802 1.21681327 -2.99902888
C                0.00742097 2.97295662 -1.17669896
C                -0.01570039 2.97295662 0.96861168
C                -0.05459744 1.21681327 2.79094160
C                0.04631802 -1.02106569 2.79094160
C                0.02641553 -2.37964105 2.32283429
C                -0.03469495 -2.37964105 -2.53092157
C                0.02641553 2.57538863 -2.53092157
C                -0.03469495 2.57538863 2.32283429
C                0.00862017 -4.17614845 0.55064206
C                -0.01689959 -4.17614845 -0.75872934
C                0.01335050 -0.56625453 -4.35759869
C                -0.02162992 0.76200211 -4.35759869
C                0.00862017 4.37189603 -0.75872934
C                -0.01689959 4.37189603 0.55064206
C                0.01335050 0.76200211 4.14951141
C                -0.02162992 -0.56625453 4.14951141
H                0.02776048 -5.03263359 1.20890241
H                -0.03603990 -5.03263359 -1.41698969
H                0.07450054 -1.21664305 -5.21717546
H                -0.08277996 1.41239063 -5.21717546
H                0.02776048 5.22838117 -1.41698969
H                -0.03603990 5.22838117 1.20890241
H                0.07450054 1.41239063 5.00908818
H                -0.08277996 -1.21664305 5.00908818
H                -0.00413971 0.09787379 -1.19719679
H                -0.00413971 0.09787379 0.98910951
H                -0.00369867 -3.11247639 -3.30995405
H                -0.00458074 -3.11247639 3.10186676
H                -0.00369867 3.30822396 3.10186676
H                0.02595831 3.34928703 -3.26982688
Zn             -0.00413971 0.09787379 -0.10404364

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