【計算化学】自作pythonライブラリで遷移状態構造を求めてみる(BH9データセットの7. Proton transfer, No. 9の化学反応, NNP(UMA)使用)
4685 words
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23 minutes
【計算化学】自作pythonライブラリで遷移状態構造を求めてみる(BH9データセットの9. Nucleophilic addition, No. 1, NNP(UMA)使用)
4606 words
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23 minutes
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