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ranxin10086新蟲(chóng) (初入文壇)
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[求助]
高斯計(jì)算溶液中金屬水合離子和有機(jī)分子的配合,但是得不出結(jié)果 已有2人參與
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| 我現(xiàn)在正在計(jì)算水溶液中的銅和臨苯酚的反應(yīng),一個(gè)銅同時(shí)結(jié)合一個(gè)苯酚4個(gè)水,但是計(jì)算總是不收斂,所以想請(qǐng)大神么指導(dǎo)一下 |
新蟲(chóng) (初入文壇)
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%chk=I1CaH.chk # opt freq b3lyp/6-31g geom=connectivity Title Card Required 1 4 C -2.10798104 0.92850709 -0.31520528 C -0.75376813 0.90728096 0.04476526 C -0.08624339 2.10552285 0.33207877 C -0.77293223 3.32499065 0.25942424 C -2.12714541 3.34621669 -0.10054532 C -2.79466936 2.14797507 -0.38786179 H -2.61765022 0.01362308 -0.53457843 H -0.26326260 4.23987482 0.47879566 H -2.65144751 4.27730744 -0.15601893 H -3.82864042 2.16418188 -0.66270935 O -0.05306591 -0.33707417 0.11890509 H 0.33651639 -0.53634920 -0.73556263 O 1.29560721 2.08386377 0.69939310 Cu 2.32880514 2.22556725 -0.80437621 O 1.58760238 1.85597195 -2.43622111 H 2.26912076 1.88687114 -3.11163058 O 1.82164333 3.97597141 -0.97102605 H 2.42234964 4.42771114 -1.56825561 O 4.07406406 2.76517673 -0.69578089 H 4.65114819 2.02318371 -0.89076874 O 2.86646850 0.48690331 -0.61237147 H 3.64857455 0.33287378 -1.14733410 H 4.25495555 3.08700807 0.19039226 H 1.84735732 4.39993866 -0.11010181 H 3.07060582 0.31505764 0.30979827 H 1.19442480 0.98036598 -2.41817763 1 2 1.5 6 1.5 7 1.0 2 3 1.5 11 1.0 3 4 1.5 13 1.0 4 5 1.5 8 1.0 5 6 1.5 9 1.0 6 10 1.0 7 8 9 10 11 12 1.0 12 13 14 1.0 14 15 1.0 17 1.0 19 1.0 21 1.0 15 16 1.0 26 1.0 16 17 18 1.0 24 1.0 18 19 20 1.0 23 1.0 20 21 22 1.0 25 1.0 22 23 24 25 26 |

鐵蟲(chóng) (小有名氣)

新蟲(chóng) (小有名氣)
鐵蟲(chóng) (小有名氣)

新蟲(chóng) (小有名氣)

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