kilian/nmrproject
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Dateien nach "TMS" hochladen

Browse Source
This commit is contained in:
kilian
2026-06-11 12:12:41 +02:00
parent 3b7d785b24
commit 623da7c7f1
5 changed files with 143 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files
TMS/orca_trj.xyz
+95
View File
@@ -0,0 +1,95 @@
17
Coordinates from ORCA-job orca E -448.595341262540
Si 0.000000 0.000000 0.000000
C 1.089797 1.089797 1.089797
H 1.736724 1.736724 0.486804
H 1.736724 0.486804 1.736724
H 0.486804 1.736724 1.736724
C -1.089797 -1.089797 1.089797
H -1.736724 -0.486804 1.736724
H -1.736724 -1.736724 0.486804
H -0.486804 -1.736724 1.736724
C 1.089797 -1.089797 -1.089797
H 0.486804 -1.736724 -1.736724
H 1.736724 -0.486804 -1.736724
H 1.736724 -1.736724 -0.486804
C -1.089797 1.089797 -1.089797
H -1.736724 0.486804 -1.736724
H -1.736724 1.736724 -0.486804
H -0.486804 1.736724 -1.736724
17
Coordinates from ORCA-job orca E -448.596853103982
Si 0.000000 -0.000000 0.000000
C 1.091819 1.091819 1.091819
H 1.746332 1.746332 0.480377
H 1.746332 0.480377 1.746332
H 0.480377 1.746332 1.746332
C -1.091819 -1.091819 1.091819
H -1.746332 -0.480377 1.746332
H -1.746332 -1.746332 0.480377
H -0.480377 -1.746332 1.746332
C 1.091819 -1.091819 -1.091819
H 0.480377 -1.746332 -1.746332
H 1.746332 -0.480377 -1.746332
H 1.746332 -1.746332 -0.480377
C -1.091819 1.091819 -1.091819
H -1.746332 0.480377 -1.746332
H -1.746332 1.746332 -0.480377
H -0.480377 1.746332 -1.746332
17
Coordinates from ORCA-job orca E -448.596874200582
Si 0.000000 -0.000000 -0.000000
C 1.093002 1.093002 1.093002
H 1.747862 1.747862 0.481115
H 1.747862 0.481115 1.747862
H 0.481115 1.747862 1.747862
C -1.093002 -1.093002 1.093002
H -1.747862 -0.481115 1.747862
H -1.747862 -1.747862 0.481115
H -0.481115 -1.747862 1.747862
C 1.093002 -1.093002 -1.093002
H 0.481115 -1.747862 -1.747862
H 1.747862 -0.481115 -1.747862
H 1.747862 -1.747862 -0.481115
C -1.093002 1.093002 -1.093002
H -1.747862 0.481115 -1.747862
H -1.747862 1.747862 -0.481115
H -0.481115 1.747862 -1.747862
17
Coordinates from ORCA-job orca E -448.596882041137
Si 0.000000 -0.000000 -0.000000
C 1.094239 1.094239 1.094239
H 1.749037 1.749037 0.482109
H 1.749037 0.482109 1.749037
H 0.482109 1.749037 1.749037
C -1.094239 -1.094239 1.094239
H -1.749037 -0.482109 1.749037
H -1.749037 -1.749037 0.482109
H -0.482109 -1.749037 1.749037
C 1.094239 -1.094239 -1.094239
H 0.482109 -1.749037 -1.749037
H 1.749037 -0.482109 -1.749037
H 1.749037 -1.749037 -0.482109
C -1.094239 1.094239 -1.094239
H -1.749037 0.482109 -1.749037
H -1.749037 1.749037 -0.482109
H -0.482109 1.749037 -1.749037
17
Coordinates from ORCA-job orca E -448.596882601830
Si 0.000000 -0.000000 -0.000000
C 1.094446 1.094446 1.094446
H 1.749078 1.749078 0.482207
H 1.749078 0.482207 1.749078
H 0.482206 1.749078 1.749078
C -1.094446 -1.094446 1.094446
H -1.749078 -0.482207 1.749078
H -1.749078 -1.749078 0.482207
H -0.482207 -1.749078 1.749078
C 1.094446 -1.094446 -1.094446
H 0.482207 -1.749078 -1.749078
H 1.749078 -0.482207 -1.749078
H 1.749078 -1.749078 -0.482207
C -1.094446 1.094446 -1.094446
H -1.749078 0.482207 -1.749078
H -1.749078 1.749078 -0.482207
H -0.482207 1.749078 -1.749078