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丫丫兮兮1991新蟲 (初入文壇)
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[求助]
分子間氫鍵 已有1人參與
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| 最近在算兩個(gè)分子間氫鍵的鍵能,但在優(yōu)化這兩個(gè)分子體系的時(shí)候,老是出現(xiàn)L502錯(cuò)誤,我覺得應(yīng)該是這兩個(gè)分子間的構(gòu)型擺的不對(duì),不知道大家有沒有什么快速擺對(duì)分子構(gòu)型的方法,急求呀。。。。。 |
版主 (著名寫手)
金蟲 (小有名氣)
新蟲 (初入文壇)
金蟲 (小有名氣)
新蟲 (初入文壇)
新蟲 (初入文壇)
版主 (著名寫手)
新蟲 (初入文壇)
金蟲 (小有名氣)
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C 4.81015400 -2.57142100 -1.71779900 H 5.59885400 -2.18129200 -1.03773000 H 5.33150000 -2.85150500 -2.65976100 C 4.15456200 -3.12652200 1.36400700 N 3.77108400 -1.70212200 1.21968000 C 2.56698200 -1.14471200 1.68178100 O 2.53437300 0.06421400 1.89500700 N 1.40796300 -2.97350300 2.89764700 H 0.87877000 -2.70235500 3.72892000 O -1.09794600 -4.19090000 0.96953000 H -1.52773700 -3.44238700 1.42582100 C 3.82787700 -1.44763900 -2.05441500 O 2.64191000 -1.56879900 -2.28988700 O 4.49450000 -0.28680000 -2.11707000 H 3.91605600 0.61287100 -2.23591800 N 4.19089500 -3.77414800 -1.15497200 H 3.76683900 -4.39480000 -1.84832200 C 3.77330600 -4.00606300 0.15712800 O 3.16188600 -5.05260500 0.35127100 C 1.25083100 -1.93178000 1.83504900 H 0.51215100 -1.15196900 2.14986000 C 0.74944800 -2.62215400 0.55522700 H 1.51078000 -2.63571800 -0.24708400 H -0.09731100 -2.07668200 0.10608500 C 0.32847300 -4.04608300 0.95948400 H 0.64604400 -4.82453700 0.23783400 C 0.91082900 -4.28124100 2.36954200 H 1.77972400 -4.97294300 2.30274100 H 0.16926800 -4.75468700 3.03448300 C 6.14971000 -1.70238400 1.74005300 H 7.04956300 -1.50933400 1.13445400 H 6.43024300 -1.47999900 2.78384700 C 4.97843300 -0.81507900 1.29638700 H 4.79785300 0.02411900 1.99777700 H 5.13877100 -0.35574200 0.29859000 C 5.68160900 -3.16287900 1.60756600 H 6.21312000 -3.68063600 0.79181000 H 5.90644600 -3.73648600 2.52212100 H 3.61480500 -3.57164700 2.24187600 C 5.01473100 3.61201100 -2.12329600 C 4.14371000 2.95725600 -1.23620800 C 4.30601700 3.09312000 0.15431000 C 5.34207300 3.88692400 0.64766100 C -0.39043400 1.35227300 -1.86130000 C 0.92255400 1.27803200 -2.15250200 C -4.57974200 -0.57688100 -0.13490800 C -5.02588600 -0.74153600 -1.46469500 C -4.56977300 0.15035100 -2.46404300 C -3.66031600 1.15127900 -2.14025200 C -3.67578600 0.43725800 0.17184500 C -3.18578000 1.29711300 -0.82545100 C -7.92355400 -4.56003900 -0.46724200 C -7.59459500 -3.37947600 -1.13553100 C -6.26549600 -2.91416500 -1.10623400 C -5.27495100 -3.64132600 -0.42443000 C -5.62649800 -4.81502200 0.24359800 C -6.94656600 -5.27804400 0.22877200 N -5.96239100 -1.72191300 -1.83126500 C -2.20785600 2.35921700 -0.48421500 C -0.94561300 2.40807600 -1.00135400 C -2.71091900 3.35912400 0.48729200 C -3.89037800 4.07387500 0.21170900 C -4.39826400 5.01535600 1.10727500 C -3.70822500 5.23969600 2.32894600 C -2.04148500 3.58680600 1.69841500 C -2.53663200 4.51307200 2.61427200 N -4.13370500 6.24725600 3.22472500 C -5.64510100 5.77696000 0.77832000 C -0.02911800 3.51616300 -0.70247800 C 1.87888300 2.27022800 -1.62751400 N 3.16141000 2.06660600 -1.77404900 C 6.21056900 4.54592400 -0.22990400 C 6.04427600 4.40515300 -1.61118500 C 1.28355600 3.45904400 -0.99181800 H 4.88574200 3.49613000 -3.19700000 H 3.62828600 2.56374200 0.83034600 H 5.47249200 3.99464400 1.72329000 H -1.08479100 0.60491600 -2.24939100 H 1.33360300 0.46585700 -2.76086400 H -4.96607800 -1.22159900 0.65179300 H -4.92011000 0.04959400 -3.48804200 H -3.31014000 1.83285600 -2.91605200 H -3.35171500 0.57699800 1.20345200 H -8.95123800 -4.92020500 -0.48707900 H -8.36189100 -2.82113700 -1.66507200 H -4.23172900 -3.31641600 -0.43462700 H -4.85682000 -5.37791000 0.77157900 H -7.20990000 -6.19450700 0.75074800 H -6.42582400 -1.61253100 -2.72822200 H -4.41522000 3.88561100 -0.72517200 H -1.13038800 3.03442500 1.92880800 H -2.00434300 4.68377200 3.54739300 H -5.11683400 6.48010500 3.19881800 H -3.79718000 6.15685500 4.17396600 H -6.02997500 5.52622800 -0.21885500 H -6.45391400 5.56495800 1.49109900 H -5.46410200 6.86238100 0.78300300 H -0.46283000 4.40802900 -0.24508000 H 7.01402800 5.16525500 0.16145800 H 6.72092100 4.91572700 -2.29445100 H 1.95594600 4.28664000 -0.76762200 這個(gè)體系太大,算了一步,沒報(bào)錯(cuò)。 |
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