Input and output from DALTON calculations

.mol and .pot input files and logs to use with DALTON to reproduce the numbers used in this study<br><b>m1</b>: (+)-isoterrein<br><b>m2</b>: (-)-terrein<br><b>m3</b>: (+)-isoterrein<br><b>m4</b>: (-)-terrein<br><br>The snapshots are numbered according to the following (not so obvious scheme):<br>File structure is:m?/m?_XXXX_pcseg-2.mol<br>where m? refers to either m1, m2, m3 or m4 and XXXX is the snapshot number used. The snapshot number uses the following not-so-obvious naming convention:<br>ending in XXX0 are extracted at 500ns<br>ending in XXX9 are extracted at 1000 nsending in XXX8 are extracted at 1500 nsending in XXX7 are extracted at 2000 nsending in XXX6 are extracted at 1250 nsending in XXX5 are extracted at 1750 ns

可与DALTON程序配合使用的.mol与.pot格式输入文件及日志文件，用于复现本研究中的计算结果。
<b>m1</b>：(+)-异土曲霉酸（(+)-isoterrein）
<b>m2</b>：(-)-土曲霉酸（(-)-terrein）
<b>m3</b>：(+)-异土曲霉酸
<b>m4</b>：(-)-土曲霉酸

本数据集的快照按照以下不甚直观的编号规则命名：
文件命名格式为：m?/m?_XXXX_pcseg-2.mol，其中m?可替换为m1、m2、m3或m4，XXXX为所用快照的编号。快照编号采用以下命名规则：
编号以XXX0结尾的快照提取自500 ns时刻
编号以XXX9结尾的快照提取自1000 ns时刻
编号以XXX8结尾的快照提取自1500 ns时刻
编号以XXX7结尾的快照提取自2000 ns时刻
编号以XXX6结尾的快照提取自1250 ns时刻
编号以XXX5结尾的快照提取自1750 ns时刻