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update PECs

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This commit is contained in:
kossoski 2022-01-28 20:46:59 +01:00
parent 9d1aa649d6
commit bbd794a2b4
128 changed files with 6786 additions and 11 deletions
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41
H8_cc-pvdz/pes_CIo3.5.dat Normal file
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H8_cc-pvdz/pes_CIo3.dat Normal file
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73
H8_cc-pvdz/pes_fci.dat Normal file
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10
H8_cc-pvdz/pes_ooCIo1.dat Normal file
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73
H8_cc-pvdz/pes_orbital_energy_1.dat Normal file
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73
H8_cc-pvdz/pes_orbital_energy_10.dat Normal file
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73
H8_cc-pvdz/pes_orbital_energy_11.dat Normal file
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73
H8_cc-pvdz/pes_orbital_energy_12.dat Normal file
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73
H8_cc-pvdz/pes_orbital_energy_13.dat Normal file
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73
H8_cc-pvdz/pes_orbital_energy_14.dat Normal file
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8.5 0.64152
9.0 0.63700
9.5 0.63379
10.0 0.63164

73
H8_cc-pvdz/pes_orbital_energy_15.dat Normal file
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@ -0,0 +1,73 @@
1.0 1.12062
1.1 1.13076
1.2 1.13760
1.3 1.14240
1.4 1.14625
1.5 1.10664
1.6 1.07057
1.7 1.08318
1.75 1.08917
1.8 1.09509
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1.9 1.08230
1.95 1.06879
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2.05 1.04225
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2.25 0.99153
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2.6 0.90831
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2.8 0.86255
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3.7 0.72706
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8.0 0.65944
8.5 0.64953
9.0 0.64218
9.5 0.63702
10.0 0.63358

73
H8_cc-pvdz/pes_orbital_energy_16.dat Normal file
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@ -0,0 +1,73 @@
1.0 1.23869
1.1 1.13076
1.2 1.13760
1.3 1.14240
1.4 1.14625
1.5 1.14979
1.6 1.15353
1.7 1.13693
1.75 1.12330
1.8 1.09721
1.85 1.10102
1.9 1.10706
1.95 1.11327
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2.05 1.12656
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2.3 1.13170
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2.5 1.05052
2.6 1.01378
2.7 0.98014
2.8 0.95004
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3.4 0.84891
3.5 0.84168
3.6 0.83575
3.7 0.83075
3.8 0.82641
3.9 0.82253
4.0 0.81900
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4.8 0.79507
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5.3 0.77841
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5.5 0.77071
5.6 0.76664
5.7 0.76244
5.8 0.75811
5.9 0.75368
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6.3 0.73531
6.4 0.73065
6.5 0.72600
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6.7 0.71683
6.8 0.71234
6.9 0.70792
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7.5 0.68377
8.0 0.66746
8.5 0.65483
9.0 0.64558
9.5 0.63913
10.0 0.63485

73
H8_cc-pvdz/pes_orbital_energy_17.dat Normal file
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@ -0,0 +1,73 @@
1.0 1.38301
1.1 1.22756
1.2 1.21642
1.3 1.20225
1.4 1.17707
1.5 1.14979
1.6 1.15353
1.7 1.15794
1.75 1.15158
1.8 1.10962
1.85 1.10102
1.9 1.10706
1.95 1.11327
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2.05 1.12656
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2.15 1.14136
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2.25 1.15794
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2.4 1.18620
2.5 1.17189
2.6 1.12887
2.7 1.09508
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2.9 1.05517
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3.1 1.05090
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3.3 1.07805
3.4 1.10095
3.5 1.12832
3.6 1.15872
3.7 1.19073
3.8 1.22306
3.9 1.25458
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4.2 1.33670
4.3 1.35855
4.4 1.37746
4.5 1.39352
4.6 1.40696
4.7 1.41803
4.8 1.42702
4.9 1.43423
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5.4 1.45266
5.5 1.45425
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5.7 1.45643
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8.0 1.46463
8.5 1.46578
9.0 1.46667
9.5 1.46732
10.0 1.46777

73
H8_cc-pvdz/pes_orbital_energy_18.dat Normal file
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@ -0,0 +1,73 @@
1.0 1.39514
1.1 1.36812
1.2 1.34446
1.3 1.32405
1.4 1.26462
1.5 1.19475
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1.7 1.15794
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1.95 1.17482
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2.15 1.19684
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2.4 1.18620
2.5 1.20700
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2.7 1.25142
2.8 1.27401
2.9 1.28927
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3.1 1.27077
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3.3 1.27760
3.4 1.28846
3.5 1.30292
3.6 1.31983
3.7 1.33809
3.8 1.35666
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4.0 1.39147
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4.3 1.43084
4.4 1.43993
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4.6 1.45267
4.7 1.45666
4.8 1.45725
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5.0 1.45795
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5.3 1.45841
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5.6 1.45872
5.7 1.45885
5.8 1.45899
5.9 1.45915
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6.3 1.46001
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6.5 1.46054
6.6 1.46082
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6.8 1.46142
6.9 1.46173
7.0 1.46204
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8.0 1.46475
8.5 1.46584
9.0 1.46670
9.5 1.46733
10.0 1.46778

73
H8_cc-pvdz/pes_orbital_energy_19.dat Normal file
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@ -0,0 +1,73 @@
1.0 1.39514
1.1 1.36812
1.2 1.34446
1.3 1.32405
1.4 1.30704
1.5 1.29344
1.6 1.28329
1.7 1.21004
1.75 1.16054
1.8 1.16349
1.85 1.16682
1.9 1.17058
1.95 1.17482
2.0 1.17955
2.05 1.18479
2.1 1.19056
2.15 1.19684
2.2 1.20364
2.25 1.21092
2.3 1.21866
2.4 1.22406
2.5 1.20700
2.6 1.22891
2.7 1.25142
2.8 1.27401
2.9 1.29615
3.0 1.31739
3.1 1.33735
3.2 1.35575
3.3 1.37241
3.4 1.38723
3.5 1.40022
3.6 1.41141
3.7 1.42092
3.8 1.42889
3.9 1.43547
4.0 1.44082
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4.2 1.44851
4.3 1.45115
4.4 1.45318
4.5 1.45471
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4.7 1.45666
4.8 1.45725
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5.1 1.45815
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5.7 1.45885
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8.5 1.46592
9.0 1.46675
9.5 1.46737
10.0 1.46780

73
H8_cc-pvdz/pes_orbital_energy_2.dat Normal file
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@ -0,0 +1,73 @@
1.0 -0.98487
1.1 -0.91612
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9.5 -0.27189
10.0 -0.26856

73
H8_cc-pvdz/pes_orbital_energy_20.dat Normal file
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@ -0,0 +1,73 @@
1.0 1.74792
1.1 1.50323
1.2 1.47881
1.3 1.39723
1.4 1.30704
1.5 1.29344
1.6 1.28329
1.7 1.27666
1.75 1.27468
1.8 1.27357
1.85 1.27333
1.9 1.27392
1.95 1.27530
2.0 1.26672
2.05 1.24360
2.1 1.22061
2.15 1.19785
2.2 1.20364
2.25 1.21092
2.3 1.21866
2.4 1.23535
2.5 1.25332
2.6 1.27213
2.7 1.29129
2.8 1.30955
2.9 1.29615
3.0 1.31739
3.1 1.33735
3.2 1.35575
3.3 1.37241
3.4 1.38723
3.5 1.40022
3.6 1.41141
3.7 1.42092
3.8 1.42889
3.9 1.43547
4.0 1.44082
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4.2 1.44851
4.3 1.45115
4.4 1.45318
4.5 1.45471
4.6 1.45584
4.7 1.45676
4.8 1.45820
4.9 1.45845
5.0 1.45861
5.1 1.45871
5.2 1.45878
5.3 1.45882
5.4 1.45886
5.5 1.45891
5.6 1.45898
5.7 1.45907
5.8 1.45918
5.9 1.45932
6.0 1.45948
6.1 1.45967
6.2 1.45988
6.3 1.46011
6.4 1.46036
6.5 1.46063
6.6 1.46090
6.7 1.46119
6.8 1.46148
6.9 1.46178
7.0 1.46209
7.5 1.46357
8.0 1.46492
8.5 1.46593
9.0 1.46675
9.5 1.46737
10.0 1.46780

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H8_cc-pvdz/pes_orbital_energy_21.dat Normal file
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@ -0,0 +1,73 @@
1.0 1.74792
1.1 1.67790
1.2 1.56169
1.3 1.46524
1.4 1.44856
1.5 1.41430
1.6 1.33049
1.7 1.27666
1.75 1.27468
1.8 1.27357
1.85 1.27333
1.9 1.27392
1.95 1.27530
2.0 1.27744
2.05 1.28028
2.1 1.28377
2.15 1.28784
2.2 1.29245
2.25 1.29752
2.3 1.28533
2.4 1.23535
2.5 1.25332
2.6 1.27213
2.7 1.29129
2.8 1.31033
2.9 1.32884
3.0 1.34644
3.1 1.36285
3.2 1.37788
3.3 1.39141
3.4 1.40338
3.5 1.41381
3.6 1.42275
3.7 1.43031
3.8 1.43661
3.9 1.44178
4.0 1.44595
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4.2 1.45187
4.3 1.45387
4.4 1.45537
4.5 1.45647
4.6 1.45727
4.7 1.45782
4.8 1.45820
4.9 1.45845
5.0 1.45861
5.1 1.45871
5.2 1.45878
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5.4 1.45886
5.5 1.45891
5.6 1.45898
5.7 1.45907
5.8 1.45918
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6.1 1.45967
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6.3 1.46011
6.4 1.46036
6.5 1.46063
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6.9 1.46178
7.0 1.46209
7.5 1.46360
8.0 1.46495
8.5 1.46608
9.0 1.46694
9.5 1.46756
10.0 1.46799

73
H8_cc-pvdz/pes_orbital_energy_22.dat Normal file
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@ -0,0 +1,73 @@
1.0 1.98205
1.1 1.67790
1.2 1.61750
1.3 1.56610
1.4 1.52336
1.5 1.48879
1.6 1.45619
1.7 1.40339
1.75 1.38079
1.8 1.35837
1.85 1.33577
1.9 1.31292
1.95 1.28987
2.0 1.27744
2.05 1.28028
2.1 1.28377
2.15 1.28784
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2.25 1.29752
2.3 1.30299
2.4 1.31488
2.5 1.32765
2.6 1.34085
2.7 1.33779
2.8 1.31033
2.9 1.32884
3.0 1.34644
3.1 1.36285
3.2 1.37788
3.3 1.39141
3.4 1.40338
3.5 1.41381
3.6 1.42275
3.7 1.43031
3.8 1.43661
3.9 1.44178
4.0 1.44595
4.1 1.44927
4.2 1.45187
4.3 1.45387
4.4 1.45537
4.5 1.45647
4.6 1.45727
4.7 1.45782
4.8 1.45912
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5.0 1.45920
5.1 1.45921
5.2 1.45923
5.3 1.45925
5.4 1.45929
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5.6 1.45942
5.7 1.45952
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6.5 1.46107
6.6 1.46133
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6.9 1.46214
7.0 1.46234
7.5 1.46360
8.0 1.46495
8.5 1.46608
9.0 1.46694
9.5 1.46756
10.0 1.46799

73
H8_cc-pvdz/pes_orbital_energy_23.dat Normal file
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@ -0,0 +1,73 @@
1.0 2.19919
1.1 1.75540
1.2 1.61750
1.3 1.56610
1.4 1.52336
1.5 1.48879
1.6 1.46186
1.7 1.44191
1.75 1.43432
1.8 1.42815
1.85 1.42330
1.9 1.41963
1.95 1.41702
2.0 1.41532
2.05 1.41443
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2.15 1.39435
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2.4 1.31488
2.5 1.32765
2.6 1.34085
2.7 1.35409
2.8 1.36704
2.9 1.37941
3.0 1.39100
3.1 1.40166
3.2 1.40892
3.3 1.41493
3.4 1.42438
3.5 1.43380
3.6 1.43926
3.7 1.44382
3.8 1.44756
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4.0 1.45296
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5.6 1.45942
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6.1 1.46015
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7.0 1.46244
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8.5 1.46609
9.0 1.46695
9.5 1.46757
10.0 1.46799

73
H8_cc-pvdz/pes_orbital_energy_24.dat Normal file
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@ -0,0 +1,73 @@
1.0 2.19919
1.1 2.07572
1.2 1.96948
1.3 1.87966
1.4 1.72185
1.5 1.55822
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1.7 1.44191
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1.8 1.42815
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1.9 1.41963
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2.0 1.41532
2.05 1.41443
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2.6 1.37437
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2.9 1.37941
3.0 1.39100
3.1 1.40166
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3.3 1.41986
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3.5 1.43380
3.6 1.43926
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4.0 1.45296
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8.5 1.46609
9.0 1.46695
9.5 1.46757
10.0 1.46799

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H8_cc-pvdz/pes_orbital_energy_25.dat Normal file
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@ -0,0 +1,73 @@
1.0 2.61824
1.1 2.07572
1.2 1.96948
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73
H8_cc-pvdz/pes_orbital_energy_26.dat Normal file
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@ -0,0 +1,73 @@
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73
H8_cc-pvdz/pes_orbital_energy_27.dat Normal file
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@ -0,0 +1,73 @@
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73
H8_cc-pvdz/pes_orbital_energy_28.dat Normal file
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@ -0,0 +1,73 @@
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73
H8_cc-pvdz/pes_orbital_energy_3.dat Normal file
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@ -0,0 +1,73 @@
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73
H8_cc-pvdz/pes_orbital_energy_4.dat Normal file
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@ -0,0 +1,73 @@
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73
H8_cc-pvdz/pes_orbital_energy_5.dat Normal file
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@ -0,0 +1,73 @@
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73
H8_cc-pvdz/pes_orbital_energy_6.dat Normal file
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@ -0,0 +1,73 @@
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73
H8_cc-pvdz/pes_orbital_energy_7.dat Normal file
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@ -0,0 +1,73 @@
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73
H8_cc-pvdz/pes_orbital_energy_8.dat Normal file
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@ -0,0 +1,73 @@
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73
H8_cc-pvdz/pes_orbital_energy_9.dat Normal file
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@ -0,0 +1,73 @@
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73
H8_cc-pvdz/pes_rhf.dat Normal file
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@ -0,0 +1,73 @@
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2.6 -99.90771533
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5.0 -99.89995180
5.5 -99.89987753
6.0 -99.89983258

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