update PESs of N2
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3c4b74a740
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N2_cc-pvdz/pes_s10.e6.dat
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N2_cc-pvdz/pes_s10.e6.dat
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N2_cc-pvdz/pes_s10.e7.dat
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N2_cc-pvdz/pes_s10.e7.dat
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N2_cc-pvdz/pes_s10.e8.dat
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N2_cc-pvdz/pes_s10.e9.dat
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3.1 -108.68773255
|
3.1 -108.54398971
|
||||||
3.2 -108.68569341
|
3.2 -108.53415663
|
||||||
3.3 -108.68391209
|
3.3 -108.52537431
|
||||||
3.4 -108.68235632
|
3.4 -108.51753081
|
||||||
3.5 -108.57331451
|
3.5 -108.51052406
|
||||||
3.6 -108.56788590
|
3.6 -108.50426467
|
||||||
3.7 -108.56304942
|
3.7 -108.49867169
|
||||||
3.8 -108.55874552
|
3.8 -108.49367208
|
||||||
3.9 -108.55491864
|
3.9 -108.48919805
|
||||||
4.0 -108.55151877
|
4.0 -108.48518996
|
||||||
|
@ -1,39 +1,39 @@
|
|||||||
0.7 -107.83490095
|
0.7 -107.83490095
|
||||||
0.75 -108.31014251
|
0.75 -108.31014251
|
||||||
0.8 -108.64692299
|
0.8 -108.64692299
|
||||||
0.85 -108.88154045
|
0.85 -108.88154044
|
||||||
0.9 -109.04064127
|
0.9 -109.04064127
|
||||||
0.95 -109.14397525
|
0.95 -109.14397525
|
||||||
1.0 -109.20630424
|
1.0 -109.20630424
|
||||||
1.05 -109.23871481
|
1.05 -109.23871481
|
||||||
1.1 -109.24953836
|
1.1 -109.24953839
|
||||||
1.15 -109.24501838
|
1.15 -109.24501838
|
||||||
1.2 -109.22981113
|
1.2 -109.22981113
|
||||||
1.3 -109.18026060
|
1.3 -109.18026060
|
||||||
1.4 -109.11901374
|
1.4 -109.11901374
|
||||||
1.5 -109.05570771
|
1.5 -109.05570771
|
||||||
1.6 -108.99508574
|
1.6 -108.99508571
|
||||||
1.7 -108.93923839
|
1.7 -108.93923839
|
||||||
1.8 -108.88885843
|
1.8 -108.88885843
|
||||||
1.9 -108.84397388
|
1.9 -108.84397388
|
||||||
2.0 -108.80430555
|
2.0 -108.80430555
|
||||||
2.1 -108.76941308
|
2.1 -108.76941308
|
||||||
2.2 -108.73877044
|
2.2 -108.73877044
|
||||||
2.3 -108.78523008
|
2.3 -108.71187471
|
||||||
2.4 -108.77044692
|
2.4 -108.68823652
|
||||||
2.5 -108.76368564
|
2.5 -108.66731689
|
||||||
2.6 -108.75532521
|
2.6 -108.64876575
|
||||||
2.7 -108.75342027
|
2.7 -108.63227327
|
||||||
2.8 -108.74775003
|
2.8 -108.61757373
|
||||||
2.9 -108.74874386
|
2.9 -108.60444712
|
||||||
3.0 -108.74488073
|
3.0 -108.59270864
|
||||||
3.1 -108.75102134
|
3.1 -108.58220325
|
||||||
3.2 -108.74724056
|
3.2 -108.57279787
|
||||||
3.3 -108.74934588
|
3.3 -108.56437835
|
||||||
3.4 -108.74686869
|
3.4 -108.55684386
|
||||||
3.5 -108.61161404
|
3.5 -108.55010371
|
||||||
3.6 -108.60642754
|
3.6 -108.54407550
|
||||||
3.7 -108.60180581
|
3.7 -108.53868298
|
||||||
3.8 -108.59769047
|
3.8 -108.53385604
|
||||||
3.9 -108.59403023
|
3.9 -108.52953179
|
||||||
4.0 -108.59077782
|
4.0 -108.52565646
|
||||||
|
@ -4,11 +4,11 @@
|
|||||||
0.85 -108.88837424
|
0.85 -108.88837424
|
||||||
0.9 -109.04850993
|
0.9 -109.04850993
|
||||||
0.95 -109.15306388
|
0.95 -109.15306388
|
||||||
1.0 -109.21682828
|
1.0 -109.21682827
|
||||||
1.05 -109.25091472
|
1.05 -109.25091472
|
||||||
1.1 -109.26366763
|
1.1 -109.26366763
|
||||||
1.15 -109.26133662
|
1.15 -109.26133662
|
||||||
1.2 -109.24859339
|
1.2 -109.24859338
|
||||||
1.3 -109.20498493
|
1.3 -109.20498493
|
||||||
1.4 -109.15137638
|
1.4 -109.15137638
|
||||||
1.5 -109.09744697
|
1.5 -109.09744697
|
||||||
@ -21,19 +21,19 @@
|
|||||||
2.2 -108.87418445
|
2.2 -108.87418445
|
||||||
2.3 -108.86127475
|
2.3 -108.86127475
|
||||||
2.4 -108.85094180
|
2.4 -108.85094180
|
||||||
2.5 -108.86516419
|
2.5 -108.84242847
|
||||||
2.6 -108.85703049
|
2.6 -108.83539575
|
||||||
2.7 -108.85258789
|
2.7 -108.82955808
|
||||||
2.8 -108.84894640
|
2.8 -108.82468473
|
||||||
2.9 -108.84594832
|
2.9 -108.82060046
|
||||||
3.0 -108.84346719
|
3.0 -108.81716512
|
||||||
3.1 -108.84140265
|
3.1 -108.81426529
|
||||||
3.2 -108.83967483
|
3.2 -108.81180858
|
||||||
3.3 -108.83906251
|
3.3 -108.80971772
|
||||||
3.4 -108.83698428
|
3.4 -108.80793402
|
||||||
3.5 -108.83645683
|
3.5 -108.80640164
|
||||||
3.6 -108.83554929
|
3.6 -108.80507877
|
||||||
3.7 -108.83476260
|
3.7 -108.80393026
|
||||||
3.8 -108.83355183
|
3.8 -108.80292675
|
||||||
3.9 -108.83295420
|
3.9 -108.80204496
|
||||||
4.0 -108.83243687
|
4.0 -108.80127453
|
||||||
|
@ -21,19 +21,19 @@
|
|||||||
2.2 -108.89102243
|
2.2 -108.89102243
|
||||||
2.3 -108.87995466
|
2.3 -108.87995466
|
||||||
2.4 -108.87134547
|
2.4 -108.87134547
|
||||||
2.5 -108.88445543
|
2.5 -108.86433525
|
||||||
2.6 -108.87950578
|
2.6 -108.85861796
|
||||||
2.7 -108.87617223
|
2.7 -108.85392916
|
||||||
2.8 -108.87347961
|
2.8 -108.85005433
|
||||||
2.9 -108.87128810
|
2.9 -108.84683355
|
||||||
3.0 -108.86948781
|
3.0 -108.84414102
|
||||||
3.1 -108.86799554
|
3.1 -108.84187816
|
||||||
3.2 -108.86674688
|
3.2 -108.83996601
|
||||||
3.3 -108.86569164
|
3.3 -108.83834127
|
||||||
3.4 -108.88170658
|
3.4 -108.83695475
|
||||||
3.5 -108.87254661
|
3.5 -108.83576302
|
||||||
3.6 -108.86984906
|
3.6 -108.83473217
|
||||||
3.7 -108.86913339
|
3.7 -108.83383298
|
||||||
3.8 -108.87626543
|
3.8 -108.83304099
|
||||||
3.9 -108.87070016
|
3.9 -108.83233971
|
||||||
4.0 -108.87700112
|
4.0 -108.83172474
|
||||||
|
@ -8,10 +8,10 @@
|
|||||||
1.05 -109.25147513
|
1.05 -109.25147513
|
||||||
1.1 -109.26440940
|
1.1 -109.26440940
|
||||||
1.15 -109.26231242
|
1.15 -109.26231242
|
||||||
1.2 -109.24986683
|
1.2 -109.24986723
|
||||||
1.3 -109.20712923
|
1.3 -109.20712923
|
||||||
1.4 -109.15497511
|
1.4 -109.15497511
|
||||||
1.5 -109.10332246
|
1.5 -109.10332245
|
||||||
1.6 -109.05673759
|
1.6 -109.05673759
|
||||||
1.7 -109.01718066
|
1.7 -109.01718066
|
||||||
1.8 -108.98509630
|
1.8 -108.98509630
|
||||||
@ -23,4 +23,17 @@
|
|||||||
2.4 -108.90481317
|
2.4 -108.90481317
|
||||||
2.5 -108.90084765
|
2.5 -108.90084765
|
||||||
2.6 -108.89781687
|
2.6 -108.89781687
|
||||||
2.7 -108.89549934
|
2.7 -108.89549928
|
||||||
|
2.8 -108.89371630
|
||||||
|
2.9 -108.89233995
|
||||||
|
3.0 -108.89127232
|
||||||
|
3.1 -108.89043948
|
||||||
|
3.2 -108.88978423
|
||||||
|
3.3 -108.88926308
|
||||||
|
3.4 -108.88884454
|
||||||
|
3.5 -108.88850115
|
||||||
|
3.6 -108.88821345
|
||||||
|
3.7 -108.88796512
|
||||||
|
3.8 -108.88774335
|
||||||
|
3.9 -108.88754176
|
||||||
|
4.0 -108.88736489
|
||||||
|
@ -12,5 +12,28 @@
|
|||||||
1.3 -109.20715205
|
1.3 -109.20715205
|
||||||
1.4 -109.15502059
|
1.4 -109.15502059
|
||||||
1.5 -109.10341548
|
1.5 -109.10341548
|
||||||
1.6 -109.05691502
|
1.6 -109.05691501
|
||||||
1.7 -109.01749322
|
1.7 -109.01749203
|
||||||
|
1.8 -108.98560082
|
||||||
|
1.9 -108.96083592
|
||||||
|
2.0 -108.94227997
|
||||||
|
2.1 -108.92873318
|
||||||
|
2.2 -108.91895274
|
||||||
|
2.3 -108.91203112
|
||||||
|
2.4 -108.90721730
|
||||||
|
2.5 -108.90355585
|
||||||
|
2.6 -108.90080134
|
||||||
|
2.7 -108.89873334
|
||||||
|
2.8 -108.89717306
|
||||||
|
2.9 -108.89599275
|
||||||
|
3.0 -108.89509527
|
||||||
|
3.1 -108.89440831
|
||||||
|
3.2 -108.89387688
|
||||||
|
3.3 -108.89346003
|
||||||
|
3.4 -108.89312835
|
||||||
|
3.5 -108.89285731
|
||||||
|
3.6 -108.89262949
|
||||||
|
3.7 -108.89243032
|
||||||
|
3.8 -108.89224846
|
||||||
|
3.9 -108.89207925
|
||||||
|
4.0 -108.89192891
|
||||||
|
@ -1,36 +1,23 @@
|
|||||||
0.7 -107.83958534
|
0.7 -107.83958534
|
||||||
0.75 -108.31547672
|
0.75 -108.31547672
|
||||||
0.8 -108.65303122
|
0.8 -108.65303122
|
||||||
0.85 -108.88856748
|
0.85 -108.88856526
|
||||||
0.9 -109.04875862
|
0.9 -109.04875862
|
||||||
0.95 -109.15338796
|
0.95 -109.15338796
|
||||||
1.0 -109.21725518
|
1.0 -109.21725518
|
||||||
1.05 -109.25148058
|
1.05 -109.25148058
|
||||||
1.1 -109.26441726
|
1.1 -109.26441726
|
||||||
1.15 -109.26232358
|
|
||||||
1.2 -109.24988235
|
1.2 -109.24988235
|
||||||
1.3 -109.20715867
|
1.3 -109.20715868
|
||||||
1.4 -109.15503369
|
1.4 -109.15503367
|
||||||
1.5 -109.10344209
|
1.5 -109.10344209
|
||||||
1.6 -109.05696647
|
1.6 -109.05696647
|
||||||
1.7 -109.01758513
|
1.7 -109.01758513
|
||||||
1.8 -108.98575769
|
1.8 -108.98575770
|
||||||
1.9 -108.96108124
|
1.9 -108.96108124
|
||||||
2.0 -108.94263629
|
2.0 -108.94263629
|
||||||
2.1 -108.92921694
|
2.1 -108.92921694
|
||||||
2.2 -108.91957292
|
2.2 -108.91957292
|
||||||
2.3 -108.91279105
|
2.3 -108.91279105
|
||||||
2.4 -108.90811597
|
2.4 -108.90811597
|
||||||
2.5 -108.90458651
|
2.5 -108.90458674
|
||||||
2.6 -108.90195593
|
|
||||||
2.7 -108.90000268
|
|
||||||
2.8 -108.89854722
|
|
||||||
2.9 -108.89746146
|
|
||||||
3.0 -108.89664832
|
|
||||||
3.1 -108.89603585
|
|
||||||
3.2 -108.89556962
|
|
||||||
3.3 -108.89520945
|
|
||||||
3.4 -108.89492671
|
|
||||||
3.5 -108.89469779
|
|
||||||
3.6 -108.89450608
|
|
||||||
3.7 -108.89433793
|
|
||||||
|
@ -1,7 +1,7 @@
|
|||||||
0.7 -107.83958534
|
0.7 -107.83958534
|
||||||
0.75 -108.31547672
|
0.75 -108.31547672
|
||||||
0.8 -108.65303122
|
0.8 -108.65303122
|
||||||
0.85 -108.88856749
|
0.85 -108.88856751
|
||||||
0.9 -109.04875862
|
0.9 -109.04875862
|
||||||
0.95 -109.15338796
|
0.95 -109.15338796
|
||||||
1.0 -109.21725519
|
1.0 -109.21725519
|
||||||
@ -9,8 +9,30 @@
|
|||||||
1.1 -109.26441728
|
1.1 -109.26441728
|
||||||
1.15 -109.26232361
|
1.15 -109.26232361
|
||||||
1.2 -109.24988239
|
1.2 -109.24988239
|
||||||
1.3 -109.20715876
|
1.3 -109.20715868
|
||||||
1.4 -109.15503386
|
1.4 -109.15503386
|
||||||
1.5 -109.10344243
|
1.5 -109.10344243
|
||||||
1.6 -109.05696712
|
1.6 -109.05696712
|
||||||
1.7 -109.01758637
|
1.7 -109.01758627
|
||||||
|
1.8 -108.98575954
|
||||||
|
1.9 -108.96108401
|
||||||
|
2.0 -108.94264019
|
||||||
|
2.1 -108.92922211
|
||||||
|
2.2 -108.91957943
|
||||||
|
2.3 -108.91279888
|
||||||
|
2.4 -108.91162270
|
||||||
|
2.5 -108.90459687
|
||||||
|
2.6 -108.90196735
|
||||||
|
2.8 -108.89856047
|
||||||
|
2.9 -108.89747546
|
||||||
|
3.0 -108.89666295
|
||||||
|
3.1 -108.89605100
|
||||||
|
3.2 -108.89558521
|
||||||
|
3.3 -108.89522541
|
||||||
|
3.4 -108.89494296
|
||||||
|
3.5 -108.89471427
|
||||||
|
3.6 -108.89452276
|
||||||
|
3.7 -108.89435468
|
||||||
|
3.8 -108.89419945
|
||||||
|
3.9 -108.89405303
|
||||||
|
4.0 -108.89392210
|
||||||
|
39
N2_cc-pvdz/pes_s6.e10.dat
Normal file
39
N2_cc-pvdz/pes_s6.e10.dat
Normal file
@ -0,0 +1,39 @@
|
|||||||
|
0.7 -107.84409312
|
||||||
|
0.75 -108.32046369
|
||||||
|
0.8 -108.65852644
|
||||||
|
0.85 -108.89459733
|
||||||
|
0.9 -109.05534808
|
||||||
|
0.95 -109.16056102
|
||||||
|
1.0 -109.22503469
|
||||||
|
1.05 -109.25989618
|
||||||
|
1.1 -109.27350781
|
||||||
|
1.15 -109.27214542
|
||||||
|
1.2 -109.26050380
|
||||||
|
1.3 -109.21954361
|
||||||
|
1.4 -109.16913819
|
||||||
|
1.5 -109.11910924
|
||||||
|
1.6 -109.07424918
|
||||||
|
1.7 -109.03674908
|
||||||
|
1.8 -109.00727098
|
||||||
|
1.9 -108.98544562
|
||||||
|
2.0 -108.97014125
|
||||||
|
2.1 -108.95983972
|
||||||
|
2.2 -108.95301268
|
||||||
|
2.3 -108.94860651
|
||||||
|
2.4 -108.94586890
|
||||||
|
2.5 -108.94388663
|
||||||
|
2.6 -108.94244622
|
||||||
|
2.7 -108.94139622
|
||||||
|
2.8 -108.94061823
|
||||||
|
2.9 -108.94003141
|
||||||
|
3.0 -108.93958292
|
||||||
|
3.1 -108.93923370
|
||||||
|
3.2 -108.93895558
|
||||||
|
3.3 -108.93873050
|
||||||
|
3.4 -108.93854385
|
||||||
|
3.5 -108.93838459
|
||||||
|
3.6 -108.93824444
|
||||||
|
3.7 -108.93811413
|
||||||
|
3.8 -108.93798991
|
||||||
|
3.9 -108.93786919
|
||||||
|
4.0 -108.93775954
|
@ -10,30 +10,30 @@
|
|||||||
1.15 -109.24836794
|
1.15 -109.24836794
|
||||||
1.2 -109.23348174
|
1.2 -109.23348174
|
||||||
1.3 -109.18460016
|
1.3 -109.18460016
|
||||||
1.4 -109.12400784
|
1.4 -109.12400793
|
||||||
1.5 -109.06130619
|
1.5 -109.06130619
|
||||||
1.6 -109.00130948
|
1.6 -109.00130948
|
||||||
1.7 -108.94617770
|
1.7 -108.94617772
|
||||||
1.8 -108.89669254
|
1.8 -108.89669255
|
||||||
1.9 -108.85296111
|
1.9 -108.85296111
|
||||||
2.0 -108.81473097
|
2.0 -108.81473097
|
||||||
2.1 -108.78152378
|
2.1 -108.78152381
|
||||||
2.2 -108.75272358
|
2.2 -108.75272358
|
||||||
2.3 -108.80277258
|
2.3 -108.72767684
|
||||||
2.4 -108.80014157
|
2.4 -108.70577875
|
||||||
2.5 -108.80038625
|
2.5 -108.68651438
|
||||||
2.6 -108.80566143
|
2.6 -108.66946860
|
||||||
2.7 -108.82108720
|
2.7 -108.65431443
|
||||||
2.8 -108.81787697
|
2.8 -108.64079222
|
||||||
2.9 -108.81514779
|
2.9 -108.62869519
|
||||||
3.0 -108.81280721
|
3.0 -108.61785432
|
||||||
3.1 -108.81078606
|
3.1 -108.60813021
|
||||||
3.2 -108.80903046
|
3.2 -108.59940433
|
||||||
3.3 -108.80749953
|
3.3 -108.59157582
|
||||||
3.4 -108.80616002
|
3.4 -108.58455565
|
||||||
3.5 -108.62827493
|
3.5 -108.57826418
|
||||||
3.6 -108.62315919
|
3.6 -108.57262915
|
||||||
3.7 -108.61859523
|
3.7 -108.56758421
|
||||||
3.8 -108.61452826
|
3.8 -108.56302946
|
||||||
3.9 -108.61090859
|
3.9 -108.55902435
|
||||||
4.0 -108.60768867
|
4.0 -108.55539994
|
||||||
|
@ -22,14 +22,18 @@
|
|||||||
2.3 -108.89133880
|
2.3 -108.89133880
|
||||||
2.4 -108.88313895
|
2.4 -108.88313895
|
||||||
2.5 -108.87638363
|
2.5 -108.87638363
|
||||||
2.6 -108.88760233
|
2.6 -108.87078484
|
||||||
2.7 -108.88381219
|
2.7 -108.86612010
|
||||||
2.8 -108.88067100
|
2.8 -108.86220775
|
||||||
2.9 -108.87805453
|
2.9 -108.85891077
|
||||||
3.0 -108.87586472
|
3.0 -108.85612238
|
||||||
3.1 -108.87402334
|
3.1 -108.85375620
|
||||||
3.2 -108.87246705
|
3.2 -108.85174128
|
||||||
3.3 -108.87114429
|
3.3 -108.85001950
|
||||||
3.4 -108.87001650
|
3.4 -108.84854516
|
||||||
3.5 -108.86904723
|
3.5 -108.84727561
|
||||||
3.6 -108.86821033
|
3.6 -108.84617775
|
||||||
|
3.7 -108.84522316
|
||||||
|
3.8 -108.84438895
|
||||||
|
3.9 -108.84365609
|
||||||
|
4.0 -108.84301668
|
||||||
|
@ -1,39 +1,39 @@
|
|||||||
0.7 -107.84401662
|
0.7 -107.84401654
|
||||||
0.75 -108.32036840
|
0.75 -108.32036835
|
||||||
0.8 -108.65840742
|
0.8 -108.65840721
|
||||||
0.85 -108.89444738
|
0.85 -108.89444759
|
||||||
0.9 -109.05515894
|
0.9 -109.05515889
|
||||||
0.95 -109.16032098
|
0.95 -109.16032098
|
||||||
1.0 -109.22473015
|
1.0 -109.22473008
|
||||||
1.05 -109.25950724
|
1.05 -109.25950689
|
||||||
1.1 -109.27301125
|
1.1 -109.27301124
|
||||||
1.15 -109.27151027
|
1.15 -109.27151033
|
||||||
1.2 -109.25969223
|
1.2 -109.25969221
|
||||||
1.3 -109.21820611
|
1.3 -109.21820601
|
||||||
1.4 -109.16692268
|
1.4 -109.16692277
|
||||||
1.5 -109.11550463
|
1.5 -109.11550465
|
||||||
1.6 -109.06859834
|
1.6 -109.06859843
|
||||||
1.7 -109.02828718
|
1.7 -109.02828728
|
||||||
1.8 -108.99525556
|
1.8 -108.99525549
|
||||||
1.9 -108.96935016
|
1.9 -108.96934986
|
||||||
2.0 -108.94980383
|
2.0 -108.94980390
|
||||||
2.1 -108.93542483
|
2.1 -108.93542476
|
||||||
2.2 -108.92489107
|
2.2 -108.92489103
|
||||||
2.3 -108.91720076
|
2.3 -108.91720074
|
||||||
2.4 -108.91161946
|
2.4 -108.91161944
|
||||||
2.5 -108.90714570
|
2.5 -108.90714552
|
||||||
2.6 -108.91949518
|
2.6 -108.90352523
|
||||||
2.7 -108.91729438
|
2.7 -108.90056279
|
||||||
2.8 -108.91549579
|
2.8 -108.89810469
|
||||||
2.9 -108.91400728
|
2.9 -108.89604402
|
||||||
3.0 -108.91276010
|
3.0 -108.89430157
|
||||||
3.1 -108.91170481
|
3.1 -108.89281882
|
||||||
3.2 -108.92980378
|
3.2 -108.89154887
|
||||||
3.3 -108.92780278
|
3.3 -108.89045683
|
||||||
3.4 -108.92270704
|
3.4 -108.88951310
|
||||||
3.5 -108.92738747
|
3.5 -108.88869324
|
||||||
3.6 -108.92585712
|
3.6 -108.88797601
|
||||||
3.7 -108.92692364
|
3.7 -108.88734173
|
||||||
3.8 -108.91387843
|
3.8 -108.88677445
|
||||||
3.9 -108.92818918
|
3.9 -108.88626505
|
||||||
4.0 -108.92965898
|
4.0 -108.88581447
|
||||||
|
@ -1,29 +1,39 @@
|
|||||||
0.7 -107.84409181
|
0.7 -107.84409197
|
||||||
0.75 -108.32046153
|
0.75 -108.32046179
|
||||||
0.8 -108.65852386
|
0.8 -108.65852347
|
||||||
0.85 -108.89459316
|
0.85 -108.89459296
|
||||||
0.9 -109.05534213
|
0.9 -109.05534258
|
||||||
0.95 -109.16055332
|
0.95 -109.16055351
|
||||||
1.0 -109.22502495
|
1.0 -109.22502431
|
||||||
1.05 -109.25988133
|
1.05 -109.25988125
|
||||||
1.1 -109.27348765
|
1.1 -109.27348784
|
||||||
1.15 -109.27211721
|
1.15 -109.27211753
|
||||||
1.2 -109.26046556
|
1.2 -109.26046568
|
||||||
1.3 -109.21947368
|
1.3 -109.21947294
|
||||||
1.4 -109.16900607
|
1.4 -109.16900369
|
||||||
1.5 -109.11886748
|
1.5 -109.11886850
|
||||||
1.6 -109.07384038
|
1.6 -109.07384126
|
||||||
1.7 -109.03610057
|
1.7 -109.03610129
|
||||||
1.8 -109.00630834
|
1.8 -109.00630795
|
||||||
1.9 -108.98410570
|
1.9 -108.98410494
|
||||||
2.0 -108.96839275
|
2.0 -108.96839286
|
||||||
2.1 -108.95767216
|
2.1 -108.95767246
|
||||||
2.2 -108.95044773
|
2.2 -108.95044853
|
||||||
2.3 -108.94565986
|
2.3 -108.94565969
|
||||||
2.4 -108.94256980
|
2.4 -108.94256999
|
||||||
2.5 -108.94026342
|
2.5 -108.94026251
|
||||||
2.6 -108.93853094
|
2.6 -108.93853166
|
||||||
2.7 -108.93721719
|
2.7 -108.93721663
|
||||||
2.8 -108.93620141
|
2.8 -108.93620221
|
||||||
2.9 -108.93540663
|
2.9 -108.93540627
|
||||||
3.0 -108.93483019
|
3.0 -108.93477446
|
||||||
|
3.1 -108.93426701
|
||||||
|
3.2 -108.93385275
|
||||||
|
3.3 -108.93351106
|
||||||
|
3.4 -108.93322495
|
||||||
|
3.5 -108.93298148
|
||||||
|
3.6 -108.93277018
|
||||||
|
3.7 -108.93258052
|
||||||
|
3.8 -108.93240492
|
||||||
|
3.9 -108.93224040
|
||||||
|
4.0 -108.93209394
|
||||||
|
@ -1,25 +1,39 @@
|
|||||||
0.7 -107.84409394
|
0.7 -107.84409322
|
||||||
0.75 -108.32046359
|
0.75 -108.32046326
|
||||||
0.8 -108.65852591
|
0.8 -108.65852599
|
||||||
0.85 -108.89459650
|
0.85 -108.89459651
|
||||||
0.9 -109.05534687
|
0.9 -109.05534706
|
||||||
0.95 -109.16055914
|
0.95 -109.16055960
|
||||||
1.0 -109.22503337
|
1.0 -109.22503189
|
||||||
1.05 -109.25989223
|
1.05 -109.25989324
|
||||||
1.1 -109.27350497
|
1.1 -109.27350438
|
||||||
1.15 -109.27214051
|
1.15 -109.27214088
|
||||||
1.2 -109.26049720
|
1.2 -109.26049787
|
||||||
1.3 -109.21953310
|
1.3 -109.21953193
|
||||||
1.4 -109.16911559
|
1.4 -109.16911741
|
||||||
1.5 -109.11906862
|
1.5 -109.11906802
|
||||||
1.6 -109.07417678
|
1.6 -109.07417698
|
||||||
1.7 -109.03662572
|
1.7 -109.03662707
|
||||||
1.8 -109.00707902
|
1.8 -109.00708001
|
||||||
1.9 -108.98516001
|
1.9 -108.98515833
|
||||||
2.0 -108.96974988
|
2.0 -108.96975094
|
||||||
2.1 -108.95933195
|
2.1 -108.95933464
|
||||||
2.2 -108.95240032
|
2.2 -108.95240055
|
||||||
2.3 -108.94788264
|
2.3 -108.94788397
|
||||||
2.4 -108.94504394
|
2.4 -108.94504378
|
||||||
2.5 -108.94296431
|
2.5 -108.94296418
|
||||||
2.6 -108.94152457
|
2.6 -108.94143568
|
||||||
|
2.7 -108.94030370
|
||||||
|
2.8 -108.93945056
|
||||||
|
2.9 -108.93879739
|
||||||
|
3.0 -108.93828847
|
||||||
|
3.1 -108.93788602
|
||||||
|
3.2 -108.93756168
|
||||||
|
3.3 -108.93729588
|
||||||
|
3.4 -108.93707293
|
||||||
|
3.5 -108.93688282
|
||||||
|
3.6 -108.93671565
|
||||||
|
3.7 -108.93656315
|
||||||
|
3.8 -108.93641918
|
||||||
|
3.9 -108.93628078
|
||||||
|
4.0 -108.93615631
|
||||||
|
39
N2_cc-pvdz/pes_s6.e8.dat
Normal file
39
N2_cc-pvdz/pes_s6.e8.dat
Normal file
@ -0,0 +1,39 @@
|
|||||||
|
0.7 -107.84409328
|
||||||
|
0.75 -108.32046394
|
||||||
|
0.8 -108.65852681
|
||||||
|
0.85 -108.89459732
|
||||||
|
0.9 -109.05534739
|
||||||
|
0.95 -109.16056087
|
||||||
|
1.0 -109.22503475
|
||||||
|
1.05 -109.25989560
|
||||||
|
1.1 -109.27350747
|
||||||
|
1.15 -109.27214560
|
||||||
|
1.2 -109.26050394
|
||||||
|
1.3 -109.21954408
|
||||||
|
1.4 -109.16913676
|
||||||
|
1.5 -109.11910744
|
||||||
|
1.6 -109.07424881
|
||||||
|
1.7 -109.03674533
|
||||||
|
1.8 -109.00726837
|
||||||
|
1.9 -108.98543900
|
||||||
|
2.0 -108.97013350
|
||||||
|
2.1 -108.95982741
|
||||||
|
2.2 -108.95300204
|
||||||
|
2.3 -108.94859428
|
||||||
|
2.4 -108.94585607
|
||||||
|
2.5 -108.94387014
|
||||||
|
2.6 -108.94242938
|
||||||
|
2.7 -108.94137742
|
||||||
|
2.8 -108.94059805
|
||||||
|
2.9 -108.94001161
|
||||||
|
3.0 -108.93956172
|
||||||
|
3.1 -108.93921096
|
||||||
|
3.2 -108.93893276
|
||||||
|
3.3 -108.93870849
|
||||||
|
3.4 -108.93852088
|
||||||
|
3.5 -108.93836136
|
||||||
|
3.6 -108.93821998
|
||||||
|
3.7 -108.93809119
|
||||||
|
3.8 -108.93796606
|
||||||
|
3.9 -108.93784476
|
||||||
|
4.0 -108.93773473
|
39
N2_cc-pvdz/pes_s6.e9.dat
Normal file
39
N2_cc-pvdz/pes_s6.e9.dat
Normal file
@ -0,0 +1,39 @@
|
|||||||
|
0.7 -107.84409307
|
||||||
|
0.75 -108.32046353
|
||||||
|
0.8 -108.65852666
|
||||||
|
0.85 -108.89459764
|
||||||
|
0.9 -109.05534774
|
||||||
|
0.95 -109.16056039
|
||||||
|
1.0 -109.22503453
|
||||||
|
1.05 -109.25989637
|
||||||
|
1.1 -109.27350751
|
||||||
|
1.15 -109.27214485
|
||||||
|
1.2 -109.26050354
|
||||||
|
1.3 -109.21954337
|
||||||
|
1.4 -109.16913801
|
||||||
|
1.5 -109.11910836
|
||||||
|
1.6 -109.07424847
|
||||||
|
1.7 -109.03675016
|
||||||
|
1.8 -109.00727503
|
||||||
|
1.9 -108.98544303
|
||||||
|
2.0 -108.97013815
|
||||||
|
2.1 -108.95983608
|
||||||
|
2.2 -108.95301126
|
||||||
|
2.3 -108.94860695
|
||||||
|
2.4 -108.94586769
|
||||||
|
2.5 -108.94388348
|
||||||
|
2.6 -108.94244344
|
||||||
|
2.7 -108.94139375
|
||||||
|
2.8 -108.94061429
|
||||||
|
2.9 -108.94002946
|
||||||
|
3.0 -108.93957972
|
||||||
|
3.1 -108.93923083
|
||||||
|
3.2 -108.93895298
|
||||||
|
3.3 -108.93872788
|
||||||
|
3.4 -108.93854170
|
||||||
|
3.5 -108.93838090
|
||||||
|
3.6 -108.93824055
|
||||||
|
3.7 -108.93811191
|
||||||
|
3.8 -108.93798678
|
||||||
|
3.9 -108.93786949
|
||||||
|
4.0 -108.93775594
|
39
N2_cc-pvdz/pes_s8.e10.dat
Normal file
39
N2_cc-pvdz/pes_s8.e10.dat
Normal file
@ -0,0 +1,39 @@
|
|||||||
|
0.7 -107.84581065
|
||||||
|
0.75 -108.32238074
|
||||||
|
0.8 -108.66065346
|
||||||
|
0.85 -108.89694502
|
||||||
|
0.9 -109.05793478
|
||||||
|
0.95 -109.16340618
|
||||||
|
1.0 -109.22814960
|
||||||
|
1.05 -109.26329544
|
||||||
|
1.1 -109.27719815
|
||||||
|
1.15 -109.27616864
|
||||||
|
1.2 -109.26487600
|
||||||
|
1.3 -109.22461631
|
||||||
|
1.4 -109.17477324
|
||||||
|
1.5 -109.12522899
|
||||||
|
1.6 -109.08093999
|
||||||
|
1.7 -109.04427662
|
||||||
|
1.8 -109.01597998
|
||||||
|
1.9 -108.99557638
|
||||||
|
2.0 -108.98181220
|
||||||
|
2.1 -108.97309822
|
||||||
|
2.2 -108.96760619
|
||||||
|
2.3 -108.96423657
|
||||||
|
2.4 -108.96212591
|
||||||
|
2.5 -108.96087162
|
||||||
|
2.6 -108.95988221
|
||||||
|
2.7 -108.95916466
|
||||||
|
2.8 -108.95868300
|
||||||
|
2.9 -108.95832561
|
||||||
|
3.0 -108.95808110
|
||||||
|
3.1 -108.95783381
|
||||||
|
3.2 -108.95765579
|
||||||
|
3.3 -108.95748237
|
||||||
|
3.4 -108.95735488
|
||||||
|
3.5 -108.95724418
|
||||||
|
3.6 -108.95716446
|
||||||
|
3.7 -108.95714016
|
||||||
|
3.8 -108.95700669
|
||||||
|
3.9 -108.95702393
|
||||||
|
4.0 -108.95692743
|
@ -1,35 +1,38 @@
|
|||||||
0.7 -107.84543746
|
0.7 -107.84543745
|
||||||
0.75 -108.32192213
|
0.75 -108.32192213
|
||||||
0.8 -108.66009136
|
0.8 -108.66009137
|
||||||
0.85 -108.89625669
|
0.85 -108.89625670
|
||||||
0.9 -109.05708360
|
0.9 -109.05708358
|
||||||
0.95 -109.16234411
|
0.95 -109.16234425
|
||||||
1.0 -109.22682520
|
1.0 -109.22682518
|
||||||
1.05 -109.26163948
|
1.05 -109.26163944
|
||||||
1.1 -109.27514406
|
1.1 -109.27514407
|
||||||
1.15 -109.27360569
|
1.15 -109.27360570
|
||||||
1.2 -109.26169957
|
1.2 -109.26169963
|
||||||
1.3 -109.21976007
|
1.3 -109.21976005
|
||||||
1.4 -109.16751284
|
1.4 -109.16751282
|
||||||
1.5 -109.11464462
|
1.5 -109.11464462
|
||||||
1.6 -109.06606259
|
1.6 -109.06606260
|
||||||
1.7 -109.02403652
|
1.7 -109.02403654
|
||||||
1.8 -108.98937603
|
1.8 -108.98937603
|
||||||
1.9 -108.96192899
|
1.9 -108.96192899
|
||||||
2.0 -108.94080558
|
2.0 -108.94080558
|
||||||
2.1 -108.92471349
|
2.1 -108.92471349
|
||||||
2.2 -108.91236384
|
2.2 -108.91236384
|
||||||
2.3 -108.90271165
|
2.3 -108.90271164
|
||||||
2.4 -108.89500346
|
2.5 -108.88872473
|
||||||
2.5 -108.88872475
|
2.6 -108.88352915
|
||||||
2.6 -108.89862639
|
2.7 -108.87918480
|
||||||
2.7 -108.89502467
|
2.8 -108.87552491
|
||||||
2.8 -108.89202234
|
2.9 -108.87242753
|
||||||
2.9 -108.88950748
|
3.0 -108.86979790
|
||||||
3.0 -108.88739196
|
3.1 -108.86755912
|
||||||
3.1 -108.88560512
|
3.2 -108.86564742
|
||||||
3.2 -108.88408926
|
3.3 -108.86401043
|
||||||
3.3 -108.88279713
|
3.4 -108.86260698
|
||||||
3.4 -108.88169346
|
3.5 -108.86139864
|
||||||
3.5 -108.88074472
|
3.6 -108.86035645
|
||||||
3.6 -108.87993153
|
3.7 -108.85945657
|
||||||
|
3.8 -108.85867982
|
||||||
|
3.9 -108.85800698
|
||||||
|
4.0 -108.85742509
|
||||||
|
@ -1,39 +1,39 @@
|
|||||||
0.7 -107.84569198
|
0.7 -107.84569010
|
||||||
0.75 -108.32222559
|
0.75 -108.32222621
|
||||||
0.8 -108.66046406
|
0.8 -108.66046477
|
||||||
0.85 -108.89671794
|
0.85 -108.89671687
|
||||||
0.9 -109.05764828
|
0.9 -109.05765031
|
||||||
0.95 -109.16304708
|
0.95 -109.16305413
|
||||||
1.0 -109.22770764
|
1.0 -109.22770342
|
||||||
1.05 -109.26272512
|
1.05 -109.26273482
|
||||||
1.1 -109.27649596
|
1.1 -109.27649956
|
||||||
1.15 -109.27529049
|
1.15 -109.27528368
|
||||||
1.2 -109.26378030
|
1.2 -109.26377893
|
||||||
1.3 -109.22288205
|
1.3 -109.22288618
|
||||||
1.4 -109.17205521
|
1.4 -109.17205140
|
||||||
1.5 -109.12097678
|
1.5 -109.12097106
|
||||||
1.6 -109.07452549
|
1.6 -109.07452578
|
||||||
1.7 -109.03490446
|
1.7 -109.03490841
|
||||||
1.8 -109.00290525
|
1.8 -109.00290932
|
||||||
1.9 -108.97840390
|
1.9 -108.97840935
|
||||||
2.0 -108.96050839
|
2.0 -108.96051019
|
||||||
2.1 -108.94779260
|
2.1 -108.94779855
|
||||||
2.2 -108.93881941
|
2.2 -108.93881322
|
||||||
2.3 -108.93233561
|
2.3 -108.93233142
|
||||||
2.4 -108.92751822
|
2.4 -108.92751763
|
||||||
2.5 -108.92379000
|
2.5 -108.92378608
|
||||||
2.6 -108.93483342
|
2.6 -108.92079178
|
||||||
2.7 -108.93298623
|
2.7 -108.91833376
|
||||||
2.8 -108.93146241
|
2.8 -108.91628780
|
||||||
2.9 -108.93019253
|
2.9 -108.91455893
|
||||||
3.0 -108.92911118
|
3.0 -108.91307324
|
||||||
3.1 -108.94619643
|
3.1 -108.91207280
|
||||||
3.2 -108.94392803
|
3.2 -108.91072751
|
||||||
3.3 -108.93367907
|
3.3 -108.90978762
|
||||||
3.4 -108.93765442
|
3.4 -108.90896498
|
||||||
3.5 -108.94302033
|
3.5 -108.90825798
|
||||||
3.6 -108.93994928
|
3.6 -108.90764237
|
||||||
3.7 -108.94717785
|
3.7 -108.90711277
|
||||||
3.8 -108.94890976
|
3.8 -108.90664570
|
||||||
3.9 -108.94565858
|
3.9 -108.90627277
|
||||||
4.0 -108.95058708
|
4.0 -108.90592273
|
||||||
|
@ -1,4 +1,39 @@
|
|||||||
0.7 -107.84580769
|
0.7 -107.84581021
|
||||||
0.75 -108.32237671
|
0.75 -108.32237696
|
||||||
0.8 -108.66064655
|
0.8 -108.66065013
|
||||||
0.85 -108.89696704
|
0.85 -108.89693703
|
||||||
|
0.9 -109.05792475
|
||||||
|
0.95 -109.16338659
|
||||||
|
1.0 -109.22812445
|
||||||
|
1.05 -109.26325533
|
||||||
|
1.1 -109.27715873
|
||||||
|
1.15 -109.27612456
|
||||||
|
1.2 -109.26481346
|
||||||
|
1.3 -109.22448682
|
||||||
|
1.4 -109.17457434
|
||||||
|
1.5 -109.12487109
|
||||||
|
1.6 -109.08041508
|
||||||
|
1.7 -109.04347414
|
||||||
|
1.8 -109.01481666
|
||||||
|
1.9 -108.99400193
|
||||||
|
2.0 -108.97983816
|
||||||
|
2.1 -108.97070098
|
||||||
|
2.2 -108.96486022
|
||||||
|
2.3 -108.96116374
|
||||||
|
2.4 -108.95875900
|
||||||
|
2.5 -108.95712061
|
||||||
|
2.6 -108.95591740
|
||||||
|
2.7 -108.95499469
|
||||||
|
2.8 -108.95433978
|
||||||
|
2.9 -108.95378583
|
||||||
|
3.0 -108.95336380
|
||||||
|
3.1 -108.95298200
|
||||||
|
3.2 -108.95267294
|
||||||
|
3.3 -108.95241316
|
||||||
|
3.4 -108.95222809
|
||||||
|
3.5 -108.95201934
|
||||||
|
3.6 -108.95187803
|
||||||
|
3.7 -108.95176408
|
||||||
|
3.8 -108.95160309
|
||||||
|
3.9 -108.95156401
|
||||||
|
4.0 -108.95146618
|
||||||
|
@ -1,4 +1,39 @@
|
|||||||
0.7 -107.84581036
|
0.7 -107.84581287
|
||||||
0.75 -108.32238108
|
0.75 -108.32238087
|
||||||
0.8 -108.66065198
|
0.8 -108.66064982
|
||||||
0.85 -108.89696342
|
0.85 -108.89694778
|
||||||
|
0.9 -109.05793384
|
||||||
|
0.95 -109.16340363
|
||||||
|
1.0 -109.22815530
|
||||||
|
1.05 -109.26327846
|
||||||
|
1.1 -109.27720111
|
||||||
|
1.15 -109.27614914
|
||||||
|
1.2 -109.26487004
|
||||||
|
1.3 -109.22459861
|
||||||
|
1.4 -109.17474785
|
||||||
|
1.5 -109.12516160
|
||||||
|
1.6 -109.08087629
|
||||||
|
1.7 -109.04415633
|
||||||
|
1.8 -109.01576830
|
||||||
|
1.9 -108.99524498
|
||||||
|
2.0 -108.98140245
|
||||||
|
2.1 -108.97253711
|
||||||
|
2.2 -108.96699055
|
||||||
|
2.3 -108.96356072
|
||||||
|
2.4 -108.96130669
|
||||||
|
2.5 -108.95988201
|
||||||
|
2.6 -108.95887332
|
||||||
|
2.7 -108.95813872
|
||||||
|
2.8 -108.95759524
|
||||||
|
2.9 -108.95724349
|
||||||
|
3.0 -108.95683043
|
||||||
|
3.1 -108.95658639
|
||||||
|
3.2 -108.95632628
|
||||||
|
3.3 -108.95620038
|
||||||
|
3.4 -108.95598528
|
||||||
|
3.5 -108.95587143
|
||||||
|
3.6 -108.95574932
|
||||||
|
3.7 -108.95568810
|
||||||
|
3.8 -108.95552792
|
||||||
|
3.9 -108.95556261
|
||||||
|
4.0 -108.95549982
|
||||||
|
39
N2_cc-pvdz/pes_s8.e8.dat
Normal file
39
N2_cc-pvdz/pes_s8.e8.dat
Normal file
@ -0,0 +1,39 @@
|
|||||||
|
0.7 -107.84581305
|
||||||
|
0.75 -108.32238268
|
||||||
|
0.8 -108.66066184
|
||||||
|
0.85 -108.89694966
|
||||||
|
0.9 -109.05793711
|
||||||
|
0.95 -109.16340512
|
||||||
|
1.0 -109.22814518
|
||||||
|
1.05 -109.26328300
|
||||||
|
1.1 -109.27719919
|
||||||
|
1.15 -109.27617549
|
||||||
|
1.2 -109.26488721
|
||||||
|
1.3 -109.22461706
|
||||||
|
1.4 -109.17476870
|
||||||
|
1.5 -109.12523840
|
||||||
|
1.6 -109.08096434
|
||||||
|
1.7 -109.04429701
|
||||||
|
1.8 -109.01598317
|
||||||
|
1.9 -108.99560276
|
||||||
|
2.0 -108.98179339
|
||||||
|
2.1 -108.97305477
|
||||||
|
2.2 -108.96762515
|
||||||
|
2.3 -108.96423761
|
||||||
|
2.4 -108.96209282
|
||||||
|
2.5 -108.96076294
|
||||||
|
2.6 -108.95980250
|
||||||
|
2.7 -108.95913907
|
||||||
|
2.8 -108.95872081
|
||||||
|
2.9 -108.95833786
|
||||||
|
3.0 -108.95801830
|
||||||
|
3.1 -108.95779541
|
||||||
|
3.2 -108.95765856
|
||||||
|
3.3 -108.95748021
|
||||||
|
3.4 -108.95734209
|
||||||
|
3.5 -108.95726898
|
||||||
|
3.6 -108.95712323
|
||||||
|
3.7 -108.95714486
|
||||||
|
3.8 -108.95697612
|
||||||
|
3.9 -108.95701600
|
||||||
|
4.0 -108.95688920
|
39
N2_cc-pvdz/pes_s8.e9.dat
Normal file
39
N2_cc-pvdz/pes_s8.e9.dat
Normal file
@ -0,0 +1,39 @@
|
|||||||
|
0.7 -107.84581095
|
||||||
|
0.75 -108.32238254
|
||||||
|
0.8 -108.66065456
|
||||||
|
0.85 -108.89694924
|
||||||
|
0.9 -109.05793392
|
||||||
|
0.95 -109.16340620
|
||||||
|
1.0 -109.22814603
|
||||||
|
1.05 -109.26327993
|
||||||
|
1.1 -109.27720018
|
||||||
|
1.15 -109.27615783
|
||||||
|
1.2 -109.26487504
|
||||||
|
1.3 -109.22460984
|
||||||
|
1.4 -109.17477453
|
||||||
|
1.5 -109.12523982
|
||||||
|
1.6 -109.08095505
|
||||||
|
1.7 -109.04430616
|
||||||
|
1.8 -109.01597075
|
||||||
|
1.9 -108.99555900
|
||||||
|
2.0 -108.98182723
|
||||||
|
2.1 -108.97305457
|
||||||
|
2.2 -108.96761034
|
||||||
|
2.3 -108.96425025
|
||||||
|
2.4 -108.96215621
|
||||||
|
2.5 -108.96079393
|
||||||
|
2.6 -108.95989437
|
||||||
|
2.7 -108.95920126
|
||||||
|
2.8 -108.95869602
|
||||||
|
2.9 -108.95837454
|
||||||
|
3.0 -108.95805932
|
||||||
|
3.1 -108.95782602
|
||||||
|
3.2 -108.95768795
|
||||||
|
3.3 -108.95749227
|
||||||
|
3.4 -108.95737020
|
||||||
|
3.5 -108.95725807
|
||||||
|
3.6 -108.95717304
|
||||||
|
3.7 -108.95720153
|
||||||
|
3.8 -108.95698787
|
||||||
|
3.9 -108.95706059
|
||||||
|
4.0 -108.95693337
|
Loading…
Reference in New Issue
Block a user