20221220 計算化學第十四週作業

611260037 吳奕霆

Plot potential energy curve of 7-Azaindole (7-AI) and formic acid.

method：

TD-B3LYP/6-31+G(d,p)

E(normal, ground state) (由於輸錯指令因此沒有找到能量)

E(tautomer, ground state)= -569.563162 h

com, log, chk 檔下載處