update
This commit is contained in:
parent
1490c1dbc9
commit
9994a0f083
31
Be2_cc-pvtz/pes_ooCIo1.dat
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Be2_cc-pvtz/pes_ooCIo1.dat
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Be2_cc-pvtz/pes_ooCIo1_4.dat
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Be2_cc-pvtz/pes_ooCIo1_4.dat
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H4_cc-pvdz/pes_ooCIo1_2.dat
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H4_cc-pvdz/pes_ooCIo1_2.dat
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HF_cc-pvdz/pes_ooCIo2_1.dat
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HF_cc-pvdz/pes_ooCIo2_2.dat
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HF_cc-pvdz/pes_ooCIo2_3.dat
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HF_cc-pvdz/pes_ooCIs0_1.dat
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1.05 -100.08630236
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||||
1.1 -100.07656376
|
||||
1.15 -100.06575902
|
||||
1.2 -100.05443834
|
||||
1.25 -100.04300539
|
||||
1.3 -100.03168101
|
||||
1.35 -100.02091108
|
||||
1.4 -100.01062598
|
||||
1.45 -100.00099209
|
||||
1.5 -99.99203209
|
||||
1.6 -99.97622013
|
||||
1.7 -99.96320910
|
||||
1.8 -99.95277972
|
||||
1.9 -99.94461848
|
||||
2.0 -99.93837909
|
||||
2.1 -99.93370504
|
||||
2.2 -99.93025768
|
||||
2.3 -99.92774341
|
||||
2.4 -99.92592372
|
||||
2.5 -99.92461124
|
||||
2.6 -99.92366675
|
||||
2.7 -99.92298967
|
||||
2.8 -99.92250410
|
||||
2.9 -99.92215752
|
||||
3.0 -99.92190960
|
||||
3.5 -99.92139780
|
||||
4.0 -99.92129290
|
||||
4.5 -99.92127280
|
||||
5.0 -99.92126886
|
||||
5.5 -99.92126915
|
||||
6.0 -99.92126868
|
@ -1,35 +1,35 @@
|
||||
0.7 -107.71971818
|
||||
0.75 -108.19048717
|
||||
0.8 -108.52267176
|
||||
0.85 -108.75268927
|
||||
0.9 -108.90715558
|
||||
0.95 -109.00580171
|
||||
1.0 -109.06337480
|
||||
1.05 -109.09095623
|
||||
1.1 -109.09688498
|
||||
1.15 -109.08741625
|
||||
1.2 -109.06722225
|
||||
1.3 -109.00801766
|
||||
1.4 -108.92346190
|
||||
1.5 -108.86089148
|
||||
1.6 -108.80280383
|
||||
1.7 -108.75048483
|
||||
1.8 -108.70388358
|
||||
1.9 -108.66248718
|
||||
2.0 -108.62569632
|
||||
2.1 -108.59294651
|
||||
2.2 -108.56785624
|
||||
2.3 -108.59258062
|
||||
2.4 -108.51837971
|
||||
2.5 -108.57769631
|
||||
2.6 -108.57199592
|
||||
2.7 -108.56721458
|
||||
2.8 -108.56297709
|
||||
2.9 -108.55986115
|
||||
3.0 -108.55690372
|
||||
3.1 -108.55460750
|
||||
0.75 -108.19048718
|
||||
0.8 -108.52267196
|
||||
0.85 -108.75268941
|
||||
0.9 -108.90715555
|
||||
0.95 -109.00579603
|
||||
1.0 -109.06337469
|
||||
1.05 -109.09095628
|
||||
1.1 -109.09688490
|
||||
1.15 -109.08741624
|
||||
1.2 -109.06722228
|
||||
1.3 -109.00801750
|
||||
1.4 -108.93844059
|
||||
1.5 -108.86865754
|
||||
1.6 -108.80734868
|
||||
1.7 -108.75484102
|
||||
1.8 -108.70814418
|
||||
1.9 -108.66667640
|
||||
2.0 -108.62985899
|
||||
2.1 -108.61422152
|
||||
2.2 -108.60233747
|
||||
2.3 -108.59258071
|
||||
2.4 -108.58448557
|
||||
2.5 -108.57769625
|
||||
2.6 -108.57199591
|
||||
2.7 -108.56696120
|
||||
2.8 -108.56320997
|
||||
2.9 -108.55986128
|
||||
3.0 -108.55706249
|
||||
3.1 -108.55472515
|
||||
3.2 -108.55277219
|
||||
3.3 -108.55108570
|
||||
3.3 -108.55113747
|
||||
3.4 -108.54976453
|
||||
3.5 -108.54860874
|
||||
3.6 -108.54763383
|
||||
|
28
N2_cc-pvdz/pes_ooCIo1_4.dat
Normal file
28
N2_cc-pvdz/pes_ooCIo1_4.dat
Normal file
@ -0,0 +1,28 @@
|
||||
0.7 -107.71971818
|
||||
0.75 -108.19048718
|
||||
0.8 -108.52267196
|
||||
0.85 -108.75268941
|
||||
0.9 -108.90715555
|
||||
0.95 -109.00579603
|
||||
1.0 -109.06337469
|
||||
1.05 -109.09095628
|
||||
1.1 -109.09688490
|
||||
1.15 -109.08741624
|
||||
1.2 -109.06722228
|
||||
1.3 -109.00801750
|
||||
1.4 -108.93844059
|
||||
1.5 -108.86865754
|
||||
1.6 -108.80734868
|
||||
1.7 -108.75484102
|
||||
1.8 -108.68551406
|
||||
1.9 -108.65242703
|
||||
2.0 -108.62956256
|
||||
2.1 -108.61422152
|
||||
2.2 -108.60233747
|
||||
2.3 -108.59258071
|
||||
2.4 -108.58448557
|
||||
2.5 -108.57769625
|
||||
2.6 -108.57199591
|
||||
2.7 -108.56696120
|
||||
2.8 -108.56320947
|
||||
2.9 -108.51869611
|
39
N2_cc-pvdz/pes_ooCIo1_5.dat
Normal file
39
N2_cc-pvdz/pes_ooCIo1_5.dat
Normal file
@ -0,0 +1,39 @@
|
||||
0.7 -107.71971818
|
||||
0.75 -108.19048717
|
||||
0.8 -108.52267176
|
||||
0.85 -108.75268927
|
||||
0.9 -108.90715558
|
||||
0.95 -109.00580171
|
||||
1.0 -109.06337480
|
||||
1.05 -109.09095623
|
||||
1.1 -109.09688498
|
||||
1.15 -109.08741625
|
||||
1.2 -109.06722225
|
||||
1.3 -109.00801766
|
||||
1.4 -108.92346190
|
||||
1.5 -108.86089148
|
||||
1.6 -108.80280383
|
||||
1.7 -108.75048483
|
||||
1.8 -108.70388358
|
||||
1.9 -108.66248718
|
||||
2.0 -108.62569632
|
||||
2.1 -108.59294651
|
||||
2.2 -108.56785624
|
||||
2.3 -108.59258062
|
||||
2.4 -108.51837971
|
||||
2.5 -108.57769631
|
||||
2.6 -108.57199592
|
||||
2.7 -108.56721458
|
||||
2.8 -108.56297709
|
||||
2.9 -108.55986115
|
||||
3.0 -108.55690372
|
||||
3.1 -108.55460750
|
||||
3.2 -108.55277219
|
||||
3.3 -108.55108570
|
||||
3.4 -108.54976453
|
||||
3.5 -108.54860874
|
||||
3.6 -108.54763383
|
||||
3.7 -108.54682137
|
||||
3.8 -108.54611543
|
||||
3.9 -108.54552928
|
||||
4.0 -108.54503588
|
39
N2_cc-pvdz/pes_ooCIo1_6.dat
Normal file
39
N2_cc-pvdz/pes_ooCIo1_6.dat
Normal file
@ -0,0 +1,39 @@
|
||||
0.7 -107.71971818
|
||||
0.75 -108.19048718
|
||||
0.8 -108.52267196
|
||||
0.85 -108.75268941
|
||||
0.9 -108.90715555
|
||||
0.95 -109.00579603
|
||||
1.0 -109.06337469
|
||||
1.05 -109.09095628
|
||||
1.1 -109.09688490
|
||||
1.15 -109.08741624
|
||||
1.2 -109.06722228
|
||||
1.3 -109.00801750
|
||||
1.4 -108.93844059
|
||||
1.5 -108.86865754
|
||||
1.6 -108.80734868
|
||||
1.7 -108.75484102
|
||||
1.8 -108.70814418
|
||||
1.9 -108.66667640
|
||||
2.0 -108.62985899
|
||||
2.1 -108.61422152
|
||||
2.2 -108.60233747
|
||||
2.3 -108.59258071
|
||||
2.4 -108.58448557
|
||||
2.5 -108.57769625
|
||||
2.6 -108.57199591
|
||||
2.7 -108.56696120
|
||||
2.8 -108.56320947
|
||||
2.9 -108.55986115
|
||||
3.0 -108.55690372
|
||||
3.1 -108.55460750
|
||||
3.2 -108.55277219
|
||||
3.3 -108.55108570
|
||||
3.4 -108.54976453
|
||||
3.5 -108.54860874
|
||||
3.6 -108.54763383
|
||||
3.7 -108.54682137
|
||||
3.8 -108.54611543
|
||||
3.9 -108.54552928
|
||||
4.0 -108.54503588
|
39
N2_cc-pvdz/pes_ooCIo1_7.dat
Normal file
39
N2_cc-pvdz/pes_ooCIo1_7.dat
Normal file
@ -0,0 +1,39 @@
|
||||
0.7 -107.71971818
|
||||
0.75 -108.19048718
|
||||
0.8 -108.52267196
|
||||
0.85 -108.75268941
|
||||
0.9 -108.90715555
|
||||
0.95 -109.00579603
|
||||
1.0 -109.06337469
|
||||
1.05 -109.09095628
|
||||
1.1 -109.09688490
|
||||
1.15 -109.08741624
|
||||
1.2 -109.06722228
|
||||
1.3 -109.00801750
|
||||
1.4 -108.93844059
|
||||
1.5 -108.86865754
|
||||
1.6 -108.80734868
|
||||
1.7 -108.75484102
|
||||
1.8 -108.68551406
|
||||
1.9 -108.65242703
|
||||
2.0 -108.62956256
|
||||
2.1 -108.61422152
|
||||
2.2 -108.60233747
|
||||
2.3 -108.59258071
|
||||
2.4 -108.58448557
|
||||
2.5 -108.57769625
|
||||
2.6 -108.57199591
|
||||
2.7 -108.56696120
|
||||
2.8 -108.56320947
|
||||
2.9 -108.55986115
|
||||
3.0 -108.55690372
|
||||
3.1 -108.55460750
|
||||
3.2 -108.55277219
|
||||
3.3 -108.55108570
|
||||
3.4 -108.54976453
|
||||
3.5 -108.54860874
|
||||
3.6 -108.54763383
|
||||
3.7 -108.54682137
|
||||
3.8 -108.54611543
|
||||
3.9 -108.54552928
|
||||
4.0 -108.54503588
|
@ -5,8 +5,8 @@
|
||||
0.9 -108.87727470
|
||||
0.95 -108.97658347
|
||||
1.0 -109.03524202
|
||||
1.05 -109.06438869
|
||||
1.1 -109.07264153
|
||||
1.05 -109.06379907
|
||||
1.1 -109.07227933
|
||||
1.15 -109.06599719
|
||||
1.2 -109.04972390
|
||||
1.3 -109.00062485
|
||||
|
39
N2_cc-pvdz/pes_ooCIs0_3.dat
Normal file
39
N2_cc-pvdz/pes_ooCIs0_3.dat
Normal file
@ -0,0 +1,39 @@
|
||||
0.7 -107.69089411
|
||||
0.75 -108.16083280
|
||||
0.8 -108.49261236
|
||||
0.85 -108.72253964
|
||||
0.9 -108.87727470
|
||||
0.95 -108.97658347
|
||||
1.0 -109.03524202
|
||||
1.05 -109.06438869
|
||||
1.1 -109.07264153
|
||||
1.15 -109.06599719
|
||||
1.2 -109.04972390
|
||||
1.3 -109.00062485
|
||||
1.4 -108.94411488
|
||||
1.5 -108.89021306
|
||||
1.6 -108.84429730
|
||||
1.7 -108.80706303
|
||||
1.8 -108.77792156
|
||||
1.9 -108.75556276
|
||||
2.0 -108.73857763
|
||||
2.1 -108.72572444
|
||||
2.2 -108.71600078
|
||||
2.3 -108.70863629
|
||||
2.4 -108.70305596
|
||||
2.5 -108.69883306
|
||||
2.6 -108.69564851
|
||||
2.7 -108.69326146
|
||||
2.8 -108.69148331
|
||||
2.9 -108.69016707
|
||||
3.0 -108.68919688
|
||||
3.1 -108.68848184
|
||||
3.2 -108.68795250
|
||||
3.3 -108.68755822
|
||||
3.4 -108.68726089
|
||||
3.5 -108.68703443
|
||||
3.6 -108.68686039
|
||||
3.7 -108.68672564
|
||||
3.8 -108.68662192
|
||||
3.9 -108.68654264
|
||||
4.0 -108.68648282
|
Loading…
Reference in New Issue
Block a user