File: scobrr.mop

package info (click to toggle)
mopac 22.0.6%2Bdfsg-1
  • links: PTS, VCS
  • area: main
  • in suites: bookworm
  • size: 102,028 kB
  • sloc: f90: 161,334; python: 192; sh: 173; makefile: 5
file content (10 lines) | stat: -rw-r--r-- 312 bytes parent folder | download | duplicates (2) 
1
2
3
4
5
6
7
8
9
10
 
*
*    29.000
*
 PM7
Scandium(III) oxide bromide
 <Sc=O> <Sc-Br> <O=Sc-Br> GR=PW91D
 Sc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.69041200 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.50625100 +1  123.1709040 +1    0.0000000 +0     1     2     0