Skip to content

Commit

Permalink
update data on PES and corresponding distance
Browse files Browse the repository at this point in the history
  • Loading branch information
ankit7540 committed May 6, 2022
1 parent 28386c0 commit 3c88d9e
Show file tree
Hide file tree
Showing 15 changed files with 840 additions and 105 deletions.
File renamed without changes.
105 changes: 105 additions & 0 deletions data/wfns/13C16O/13C16O_PES_distance.txt
Original file line number Diff line number Diff line change
@@ -0,0 +1,105 @@
0.750000000
0.800000000
0.850000000
0.900000000
0.950000000
1.000000000
1.050000000
1.100000000
1.150000000
1.200000000
1.250000000
1.300000000
1.350000000
1.400000000
1.450000000
1.500000000
1.550000000
1.600000000
1.650000000
1.700000000
1.750000000
1.800000000
1.850000000
1.900000000
1.950000000
2.000000000
2.050000000
2.100000000
2.150000000
2.200000000
2.250000000
2.300000000
2.350000000
2.400000000
2.450000000
2.500000000
2.550000000
2.600000000
2.650000000
2.700000000
2.750000000
2.800000000
2.850000000
2.900000000
2.950000000
3.000000000
3.050000000
3.100000000
3.150000000
3.200000000
3.250000000
3.300000000
3.350000000
3.400000000
3.450000000
3.500000000
3.550000000
3.600000000
3.650000000
3.700000000
3.750000000
3.800000000
3.850000000
3.900000000
3.950000000
4.000000000
4.050000000
4.100000000
4.150000000
4.200000000
4.250000000
4.300000000
4.350000000
4.400000000
4.450000000
4.500000000
4.550000000
4.600000000
4.650000000
4.700000000
4.750000000
4.800000000
4.850000000
4.900000000
4.950000000
5.000000000
5.050000000
5.100000000
5.150000000
5.200000000
5.250000000
5.300000000
5.350000000
5.400000000
5.450000000
5.500000000
5.550000000
5.600000000
5.650000000
5.700000000
5.750000000
5.800000000
5.850000000
5.900000000
5.950000000
File renamed without changes.
105 changes: 105 additions & 0 deletions data/wfns/CO/CO_PES_distance.txt
Original file line number Diff line number Diff line change
@@ -0,0 +1,105 @@
0.750000000
0.800000000
0.850000000
0.900000000
0.950000000
1.000000000
1.050000000
1.100000000
1.150000000
1.200000000
1.250000000
1.300000000
1.350000000
1.400000000
1.450000000
1.500000000
1.550000000
1.600000000
1.650000000
1.700000000
1.750000000
1.800000000
1.850000000
1.900000000
1.950000000
2.000000000
2.050000000
2.100000000
2.150000000
2.200000000
2.250000000
2.300000000
2.350000000
2.400000000
2.450000000
2.500000000
2.550000000
2.600000000
2.650000000
2.700000000
2.750000000
2.800000000
2.850000000
2.900000000
2.950000000
3.000000000
3.050000000
3.100000000
3.150000000
3.200000000
3.250000000
3.300000000
3.350000000
3.400000000
3.450000000
3.500000000
3.550000000
3.600000000
3.650000000
3.700000000
3.750000000
3.800000000
3.850000000
3.900000000
3.950000000
4.000000000
4.050000000
4.100000000
4.150000000
4.200000000
4.250000000
4.300000000
4.350000000
4.400000000
4.450000000
4.500000000
4.550000000
4.600000000
4.650000000
4.700000000
4.750000000
4.800000000
4.850000000
4.900000000
4.950000000
5.000000000
5.050000000
5.100000000
5.150000000
5.200000000
5.250000000
5.300000000
5.350000000
5.400000000
5.450000000
5.500000000
5.550000000
5.600000000
5.650000000
5.700000000
5.750000000
5.800000000
5.850000000
5.900000000
5.950000000
105 changes: 105 additions & 0 deletions data/wfns/DCl/DCL_PES.txt
Original file line number Diff line number Diff line change
@@ -0,0 +1,105 @@
2.55274521
2.26802686
2.01182246
1.78146877
1.57454374
1.38884493
1.22236993
1.07329851
0.93997629
0.82089992
0.71470355
0.62014649
0.53610201
0.46154706
0.39555298
0.33727699
0.28595445
0.24089181
0.20146019
0.16708951
0.13726321
0.11151333
0.08941613
0.07058808
0.05468216
0.04138451
0.03041147
0.02150672
0.01443883
0.00899894
0.00499867
0.00226825
0.00065478
0.00002063
0.00024207
0.00120792
0.00281840
0.00498405
0.00762473
0.01066877
0.01405214
0.01771773
0.02161467
0.02569772
0.02992676
0.03426625
0.03868481
0.04315477
0.04765185
0.05215477
0.05664499
0.06110639
0.06552505
0.06988903
0.07418812
0.07841369
0.08255853
0.08661665
0.09058321
0.09445431
0.09822698
0.10189899
0.10546879
0.10893547
0.11229861
0.11555826
0.11871489
0.12176929
0.12472258
0.12757612
0.13033149
0.13299045
0.13555492
0.13802695
0.14040868
0.14270235
0.14491023
0.14703467
0.14907802
0.15104266
0.15293096
0.15474532
0.15648809
0.15816161
0.15976819
0.16131012
0.16278963
0.16420892
0.16557015
0.16687541
0.16812678
0.16932624
0.17047576
0.17157722
0.17263246
0.17364328
0.17461141
0.17553852
0.17642623
0.17727612
0.17808971
0.17886845
0.17961376
0.18032701
0.18100951
Loading

0 comments on commit 3c88d9e

Please sign in to comment.