added data_extrap_CC_Q5
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68
Big_data/Mixed_core/extrap/data_CC_v5z
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68
Big_data/Mixed_core/extrap/data_CC_v5z
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Be -14.646291827
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BeH -15.228879596
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C -37.788139553
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C2H2 -77.215687228
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C2H4 -78.468441934
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C2H6 -79.705755121
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CH -38.421203545
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CH2_1A1 -39.074863007
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CH2_3B1 -39.089996283
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CH3 -39.775742563
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CH3Cl -499.61476162
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CH4 -40.454500878
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CN -92.599097277
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CO -113.19818728
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CO2 -188.40308802
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CS -435.72924644
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Cl -459.69987351
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Cl2 -919.49226732
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ClF -559.45802101
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ClO -534.79983994
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F -99.66056543
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F2 -199.38067475
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H -0.499994535159
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H2CO -114.38012741
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H2O -76.369004983
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H2O2 -151.42495641
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H2S -398.96215392
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H3COH -115.60107851
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H3CSH -438.21142959
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HCN -93.309295885
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HCO -113.72870511
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HCl -460.37011095
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HF -100.38516639
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HOCl -535.46148098
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Li -7.4599075343
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Li2 -14.960032036
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LiF -107.34273165
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LiH -8.053550558
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Mg -199.64859005
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N -54.527791813
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N2 -109.41419115
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N2H4 -111.74783323
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NH -55.158830899
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NH2 -55.816200805
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NH3 -56.499355856
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NO -129.76693035
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Na -161.95899378
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Na2 -323.95361179
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NaCl -621.81958143
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O -74.999993617
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O2 -150.18868819
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OH -75.669540217
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P -340.82999252
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P2 -681.84107137
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PH2 -342.07402057
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PH3 -342.71316297
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S -397.67123347
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S2 -795.50405018
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SO -472.86821801
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SO2 -548.07700413
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Si -288.93887653
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Si2 -577.99696723
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Si2H6 -581.72839189
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SiH2_1A1 -290.18294101
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SiH2_3B1 -290.15048271
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SiH3 -290.80125346
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SiH4 -291.45487809
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SiO -364.24145312
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68
Big_data/Mixed_core/extrap/data_CC_vqz
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68
Big_data/Mixed_core/extrap/data_CC_vqz
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Be -14.640082993
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BeH -15.22117405
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C -37.786447705
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C2H2 -77.209206009
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C2H4 -78.461619409
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C2H6 -79.698640985
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CH -38.418706669
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CH2_1A1 -39.071754359
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CH2_3B1 -39.087257474
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CH3 -39.772407249
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CH3Cl -499.60292293
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CH4 -40.450848876
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CN -92.591638542
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CO -113.18790475
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CO2 -188.38456325
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CS -435.71976695
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Cl -459.69324757
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Cl2 -919.47564418
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ClF -559.43785629
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ClO -534.78272671
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F -99.650199433
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F2 -199.35854395
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H -0.499945568583
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H2CO -114.36884198
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H2O -76.359763143
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H2O2 -151.40815198
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H2S -398.95549506
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H3COH -115.58880806
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H3CSH -438.2009784
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HCN -93.301254992
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HCO -113.71787862
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HCl -460.36210782
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HF -100.37316856
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HOCl -535.44450122
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Li -7.4498272713
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Li2 -14.940903058
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LiF -107.31982189
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LiH -8.0425827663
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Mg -199.67976443
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N -54.524683358
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N2 -109.40438477
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N2H4 -111.73585974
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NH -55.154450368
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NH2 -55.810717987
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NH3 -56.492989182
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NO -129.7545184
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Na -161.87085496
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Na2 -323.7807298
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NaCl -621.72064831
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O -74.993456741
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O2 -150.17356212
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OH -75.661553971
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P -340.82784835
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P2 -681.83204008
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PH2 -342.06968958
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PH3 -342.70793893
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S -397.66701064
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S2 -795.49120287
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SO -472.85245443
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SO2 -548.04663959
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Si -288.9375489
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Si2 -577.99220369
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Si2H6 -581.72021928
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SiH2_1A1 -290.17997596
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SiH2_3B1 -290.14781856
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SiH3 -290.79780777
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SiH4 -291.45070837
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SiO -364.22905944
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68
Big_data/Mixed_core/extrap/data_HF_v5z
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68
Big_data/Mixed_core/extrap/data_HF_v5z
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Be -14.5730109355
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BeH -15.1532047629
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C -37.6886421809
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C2H2 -76.8558862937
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C2H4 -78.0704079968
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C2H6 -79.2661092771
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CH -38.2795094129
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CH2_1A1 -38.8952035757
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CH2_3B1 -38.9351031538
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CH3 -39.5763164632
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CH3Cl -499.156128492
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CH4 -40.2167569582
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CN -92.2253960336
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CO -112.790248110
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CO2 -187.724239930
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CS -435.361318489
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Cl -459.483778919
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Cl2 -919.009327113
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ClF -558.918332893
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ClO -534.310722594
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F -99.4111704814
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F2 -198.775640052
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H -0.499994535159
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H2CO -113.923009495
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H2O -76.0666368448
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H2O2 -150.851719571
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H2S -398.719437717
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H3COH -115.100978596
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H3CSH -437.765945269
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HCN -92.9158703098
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HCO -113.297657912
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HCl -460.112261421
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HF -100.070304539
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HOCl -534.932859600
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Li -7.43272230705
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Li2 -14.8717973884
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LiF -106.993025028
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LiH -7.98732747344
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Mg -199.614604991
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N -54.4008511898
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N2 -108.992535220
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N2H4 -111.235408779
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NH -54.9779928932
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NH2 -55.5864556139
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NH3 -56.2241278190
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NO -129.300708165
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Na -161.858638846
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Na2 -323.715960048
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NaCl -621.459585494
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O -74.8122304070
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O2 -149.667174197
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OH -75.4223972774
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P -340.718675375
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P2 -681.499261382
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PH2 -341.886857619
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PH3 -342.493938363
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S -397.507107256
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S2 -795.091886582
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SO -472.401622783
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SO2 -547.321555654
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Si -288.854436365
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Si2 -577.779942455
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Si2H6 -581.383995407
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SiH2_1A1 -290.034915857
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SiH2_3B1 -290.026581790
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SiH3 -290.644935963
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SiH4 -291.267988280
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SiO -363.854107205
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68
Big_data/Mixed_core/extrap/data_HF_vqz
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68
Big_data/Mixed_core/extrap/data_HF_vqz
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Be -14.57296812720507
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BeH -15.15305869213004
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C -37.68829840131491
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C2H2 -76.85476976139270
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C2H4 -78.06907427868512
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C2H6 -79.26477693512471
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CH -38.27894608464611
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CH2_1A1 -38.89448293559193
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CH2_3B1 -38.93448751584025
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CH3 -39.57558681782810
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CH3Cl -499.1543280993102
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CH4 -40.21601918888557
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CN -92.22419264435091
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CO -112.7884861931737
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CO2 -187.7209954933071
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CS -435.3591694297441
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Cl -459.4832372539939
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Cl2 -919.0068104548476
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ClF -558.9142126874182
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ClO -534.3072978482496
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F -99.40895185199540
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F2 -198.7711408659515
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H -0.4999455685829877
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H2CO -113.9207980948414
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H2O -76.06438613129674
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H2O2 -150.8483909003512
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H2S -398.7177323757796
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H3COH -115.0983986400604
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H3CSH -437.7636027344979
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HCN -92.91456547575764
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HCO -113.2955410939483
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HCl -460.1110660575816
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HF -100.0675593182348
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HOCl -534.9296674725636
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Li -7.432695138248977
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Li2 -14.87172889231322
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LiF -106.9906625964101
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LiH -7.987180957039606
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Mg -199.6142329065163
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N -54.40017589867441
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N2 -108.9908579848596
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N2H4 -111.2328360929977
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NH -54.97700699893048
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NH2 -55.58516596028572
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NH3 -56.22253619689485
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NO -129.2984052333838
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Na -161.8586764451329
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Na2 -323.7159444905621
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NaCl -621.4584958946538
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O -74.81084355524594
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O2 -149.6642168454166
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OH -75.42060366285608
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P -340.7183347139956
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P2 -681.4969440916274
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PH2 -341.8855049084376
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PH3 -342.4920950130430
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S -397.5066307289665
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S2 -795.0890819100345
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SO -472.3970417430064
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SO2 -547.3104871767462
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Si -288.8541070765065
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Si2 -577.7785895475525
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Si2H6 -581.3805126036702
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SiH2_1A1 -290.0337555547579
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SiH2_3B1 -290.0255204365699
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SiH3 -290.6433817048963
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SiH4 -291.2659988107308
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SiO -363.8503079460282
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68
Big_data/Mixed_core/extrap/data_extrap_CC_Q5
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68
Big_data/Mixed_core/extrap/data_extrap_CC_Q5
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Be -14.6527610999
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BeH -15.2368108487
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C -37.7895539199
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C2H2 -77.2213157517
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C2H4 -78.4742006822
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C2H6 -79.7118212656
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CH -38.4232321853
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CH2_1A1 -39.0773684579
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CH2_3B1 -39.0922238723
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CH3 -39.7784763793
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CH3Cl -499.625293604
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CH4 -40.4575584336
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CN -92.6056602627
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CO -113.20712694
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CO2 -188.419119845
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CS -435.736937384
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Cl -459.706257012
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Cl2 -919.507067563
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ClF -559.474854599
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ClO -534.814201628
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F -99.6691134878
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F2 -199.399173493
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H -0.499994535159
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H2CO -114.389647704
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H2O -76.3763399354
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H2O2 -151.439094912
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H2S -398.967351054
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H3COH -115.611245586
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H3CSH -438.219937032
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HCN -93.3163632255
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HCO -113.737843126
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HCl -460.377253525
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HF -100.394874046
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HOCl -535.475946693
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Li -7.47045504297
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Li2 -14.9800299187
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LiF -107.364289503
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LiH -8.06490402717
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Mg -199.61549212
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N -54.5303446407
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N2 -109.422720089
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N2H4 -111.757696369
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NH -55.1623924851
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NH2 -55.8206001906
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NH3 -56.5043657465
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NO -129.777536533
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Na -162.051506744
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Na2 -324.13497985
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NaCl -621.922236927
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O -75.0053969211
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O2 -150.20145537
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OH -75.6760374041
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P -340.831884726
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P2 -681.848115566
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PH2 -342.077145322
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PH3 -342.716709923
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S -397.675164017
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S2 -795.514586718
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SO -472.879950511
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SO2 -548.097249179
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Si -288.93992397
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Si2 -578.000545599
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Si2H6 -581.733312343
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SiH2_1A1 -290.184834516
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SiH2_3B1 -290.152164333
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SiH3 -290.803237913
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SiH4 -291.457165566
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SiO -364.250470217
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67
Big_data/Mixed_core/extrap/produce_data_DFT.py
Executable file
67
Big_data/Mixed_core/extrap/produce_data_DFT.py
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#!/usr/bin/env python2
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import sys
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basis5 = "v5z"
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basis4 = "vqz"
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fileCC5 = "data_CC_"+basis5
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fileCC4 = "data_CC_"+basis4
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fileHF5 = "data_HF_"+basis5
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fileHF4 = "data_HF_"+basis4
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CC5 = []
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CC4 = []
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HF5 = []
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HF4 = []
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Ecor4 = []
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Ecor5 = []
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system = []
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with open(fileCC4, "r") as fp:
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for line in fp:
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a=line.split()
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b = a[1].replace("D","E")
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system.append(a[0])
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CC4.append(float(b))
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with open(fileCC5, "r") as fp:
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for line in fp:
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a=line.split()
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b = a[1].replace("D","E")
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system.append(a[0])
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CC5.append(float(b))
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with open(fileHF4, "r") as fp:
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for line in fp:
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a=line.split()
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b = a[1].replace("D","E")
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system.append(a[0])
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HF4.append(float(b))
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with open(fileHF5, "r") as fp:
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for line in fp:
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a=line.split()
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b = a[1].replace("D","E")
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system.append(a[0])
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HF5.append(float(b))
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def extrapecor(EX,EY,X,Y):
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denom = (X**3 - Y**3)
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num = (EX*X**3 - EY*Y**3)
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return num/denom
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file_output_extrap = open("data_extrap_CC_Q5","w+")
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icount = 0
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for e in CC4:
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Ecor4.append(CC4[icount] - HF4[icount])
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Ecor5.append(CC5[icount] - HF5[icount])
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ecor = extrapecor(Ecor5[icount], Ecor4[icount], 5, 4)
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print Ecor4[icount], Ecor5[icount], ecor
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file_output_extrap.write(system[icount]+' '+str(HF5[icount] + ecor ) +'\n')
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icount += 1
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