PTEROSOR
/
QUESTDB_website
mirror of https://github.com/LCPQ/QUESTDB_website.git
10
0
Fork 0
Code Releases Activity

Fix dimethylaniline.xyz geometry 

Geometries must be in Angstrom. Thanks to Christof Holzer for pointing out this error!
This commit is contained in:
Mickaël Véril 2022-05-27 13:52:42 +02:00 committed by GitHub
parent 9710ff4e30
commit 9cdb57208f
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 20 additions and 20 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

40
static/data/structures/QUEST6/dimethylaniline.xyz
View File

@ -1,22 +1,22 @@
20
Dimethylaniline,^1A_1,CCSD(T),cc-pVTZ
C 0.00000000 0.00000000 4.89686867
C 2.25704297 0.00000000 3.55138467
C -2.25704297 0.00000000 3.55138467
C 2.27412639 0.00000000 0.92841898
C -2.27412639 0.00000000 0.92841898
C 0.00000000 0.00000000 -0.44595239
C 2.36139267 0.00000000 -4.39675011
C -2.36139267 0.00000000 -4.39675011
N 0.00000000 0.00000000 -3.03916783
H 4.05922248 0.00000000 -0.04344476
H -4.05922248 0.00000000 -0.04344476
H 4.03670718 0.00000000 4.54551891
H -4.03670718 0.00000000 4.54551891
H 0.00000000 0.00000000 6.93154996
H 1.97020408 0.00000000 -6.40997108
H -1.97020408 0.00000000 -6.40997108
H 3.49800498 -1.66955347 -3.96565000
H 3.49800498 1.66955347 -3.96565000
H -3.49800498 1.66955347 -3.96565000
H -3.49800498 -1.66955347 -3.96565000
C 0.00000000 0.00000000 2.59131130
C 1.19437570 0.00000000 1.87931183
C -1.19437570 0.00000000 1.87931183
C 1.20341586 0.00000000 0.49129817
C -1.20341586 0.00000000 0.49129817
C 0.00000000 0.00000000 -0.23598784
C 1.24959519 0.00000000 -2.32665996
C -1.24959519 0.00000000 -2.32665996
N 0.00000000 0.00000000 -1.60825836
H 2.14804803 0.00000000 -0.02298998
H -2.14804803 0.00000000 -0.02298998
H 2.13613345 0.00000000 2.40538502
H -2.13613345 0.00000000 2.40538502
H 0.00000000 0.00000000 3.66801827
H 1.04258710 0.00000000 -3.39201062
H -1.04258710 0.00000000 -3.39201062
H 1.85106452 -0.88348965 -2.09853161
H 1.85106452 0.88348965 -2.09853161
H -1.85106452 0.88348965 -2.09853161
H -1.85106452 -0.88348965 -2.09853161