adf:nmrexyz
O 1.48603879 -1.49561627 0.00000000 C 1.29751002 -0.30552432 0.00000000 O 0.07403584 0.25228979 0.00000000 C -1.02449892 -0.67494471 0.00000000 C -2.30056502 0.12358769 0.00000000 C 2.36905363 0.74347075 0.00000000 H -0.94187587 -1.31519741 0.88039373 H -0.94187587 -1.31519741 -0.88039373 H -2.36617127 0.75820872 0.88525259 H -3.15628689 -0.55419212 0.00000000 H -2.36617127 0.75820872 -0.88525259 H 3.34355252 0.26293272 0.00000000 H 2.26362714 1.38098693 0.87932777 H 2.26362714 1.38098693 -0.87932777
adf/nmrexyz.txt · 最后更改: 2020/11/12 17:10 由 liu.jun