PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-07-23 11:17:42 +02:00
Code Releases Activity
a973526f20
QUESTDB_website/static/data/structures/QUEST3/acetone.xyz

12 lines
633 B
Plaintext
Raw Normal View History

Add geometries for QUEST#3
2020-08-30 17:36:26 +02:00
10
Add molecule parameter to each XYZ
2020-09-27 16:41:49 +02:00
Acetone,^1A_1,CC3,aug-cc-pVTZ
Add geometries for QUEST#3
2020-08-30 17:36:26 +02:00
C 0.00000000 0.00000000 0.09952607
C 0.00000000 1.28064878 -0.69726875
C 0.00000000 -1.28064878 -0.69726875
O 0.00000000 0.00000000 1.31378347
H 0.00000000 2.13623936 -0.02743854
H 0.00000000 -2.13623936 -0.02743854
H 0.87875832 1.31458483 -1.34408516
H -0.87875832 1.31458483 -1.34408516
H 0.87875832 -1.31458483 -1.34408516
H -0.87875832 -1.31458483 -1.34408516
Copy Permalink