diff --git a/Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz b/Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz
index 06c26a1..38f1fd4 100644
--- a/Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz
+++ b/Big_data/Mixed_core/vdz/data_CC+LDA_ful_vdz
@@ -61,8 +61,8 @@ SO2  -548.225397742
 Si  -289.186543405
 Si2  -578.477954327
 Si2H6  -582.183474712
-SiH2_1A1  nan
-SiH2_3B1  nan
+SiH2_1A1  -290.414511034
+SiH2_3B1  -290.382489173
 SiH3  -291.031621264
 SiH4  -291.680851173
 SiO  -364.458391562
diff --git a/Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz b/Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz
index b2f12ae..6ae1f4b 100644
--- a/Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz
+++ b/Big_data/Mixed_core/vdz/data_CC+LDA_val_vdz
@@ -61,8 +61,8 @@ SO2  -547.881152702
 Si  -288.92821963
 Si2  -577.962828396
 Si2H6  -581.672073051
-SiH2_1A1  nan
-SiH2_3B1  nan
+SiH2_1A1  -290.158929255
+SiH2_3B1  -290.126787481
 SiH3  -290.775315479
 SiH4  -291.425309549
 SiO  -364.159671707
diff --git a/Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz b/Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz
index 7b86681..3db0cab 100644
--- a/Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz
+++ b/Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz
@@ -61,8 +61,8 @@ SO2  -548.299886885
 Si  -289.231361302
 Si2  -578.56994727
 Si2H6  -582.275150219
-SiH2_1A1  nan
-SiH2_3B1  nan
+SiH2_1A1  -290.460313268
+SiH2_3B1  -290.428031282
 SiH3  -291.076775109
 SiH4  -291.726186439
 SiO  -364.511671407
diff --git a/Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz b/Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz
index 603fe05..7939a5a 100644
--- a/Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz
+++ b/Big_data/Mixed_core/vdz/data_CC+PBE_val_vdz
@@ -61,8 +61,8 @@ SO2  -547.895789242
 Si  -288.924775313
 Si2  -577.957798579
 Si2H6  -581.665435081
-SiH2_1A1  nan
-SiH2_3B1  nan
+SiH2_1A1  -290.155712711
+SiH2_3B1  -290.123388553
 SiH3  -290.771528374
 SiH4  -291.421421968
 SiO  -364.164148528
diff --git a/Big_data/Mixed_core/vdz/data_LDA_vdz b/Big_data/Mixed_core/vdz/data_LDA_vdz
index ed19af4..c3e0cea 100644
--- a/Big_data/Mixed_core/vdz/data_LDA_vdz
+++ b/Big_data/Mixed_core/vdz/data_LDA_vdz
@@ -61,8 +61,8 @@ SO2 -0.5086885425 -0.1644435016
 Si -0.2715108952 -0.0131871202
 Si2 -0.5507656768 -0.0356397461
 Si2H6 -0.5724035623 -0.0610019011
-SiH2_1A1 NaN NaN
-SiH2_3B1 NaN NaN
+SiH2_1A1 -0.2770785343 -0.0214967547
+SiH2_3B1 -0.2747277534 -0.0190260608
 SiH3 -0.2833765038 -0.0270707189
 SiH4 -0.2881451031 -0.0326034795
 SiO -0.3779090216 -0.0791891674
diff --git a/Big_data/Mixed_core/vdz/data_PBE_vdz b/Big_data/Mixed_core/vdz/data_PBE_vdz
index ebe253b..4dddd36 100644
--- a/Big_data/Mixed_core/vdz/data_PBE_vdz
+++ b/Big_data/Mixed_core/vdz/data_PBE_vdz
@@ -61,8 +61,8 @@ SO2 -0.5831776854 -0.1790800416
 Si -0.3163287916 -0.0097428029
 Si2 -0.6427586203 -0.0306099293
 Si2H6 -0.6640790687 -0.0543639312
-SiH2_1A1 NaN NaN
-SiH2_3B1 NaN NaN
+SiH2_1A1 -0.3228807680 -0.0182802113
+SiH2_3B1 -0.3202698623 -0.0156271327
 SiH3 -0.3285303494 -0.0232836139
 SiH4 -0.3334803690 -0.0287158979
 SiO -0.4311888674 -0.0836659882
diff --git a/Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz b/Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz
index a0fc53a..4b49f93 100644
--- a/Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz
+++ b/Big_data/Mixed_core/vtz/data_CC+LDA_ful_vtz
@@ -61,8 +61,8 @@ SO2  -548.35196531
 Si  -289.167756703
 Si2  -578.450188318
 Si2H6  -582.168592009
-SiH2_1A1  nan
-SiH2_3B1  nan
+SiH2_1A1  -290.403498381
+SiH2_3B1  -290.370141003
 SiH3  -291.022732851
 SiH4  -291.674285408
 SiO  -364.492368332
diff --git a/Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz b/Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz
index 7e8a097..ff707bd 100644
--- a/Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz
+++ b/Big_data/Mixed_core/vtz/data_CC+LDA_val_vtz
@@ -61,8 +61,8 @@ SO2  -548.052914466
 Si  -288.939308181
 Si2  -577.995290413
 Si2H6  -581.720537864
-SiH2_1A1  nan
-SiH2_3B1  nan
+SiH2_1A1  -290.179395481
+SiH2_3B1  -290.146351124
 SiH3  -290.797483785
 SiH4  -291.450471459
 SiO  -364.233727059
diff --git a/Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz b/Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz
index 1cd822a..c042bb9 100644
--- a/Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz
+++ b/Big_data/Mixed_core/vtz/data_CC+PBE_ful_vtz
@@ -61,8 +61,8 @@ SO2  -548.426113136
 Si  -289.218540101
 Si2  -578.552023372
 Si2H6  -582.27054397
-SiH2_1A1  nan
-SiH2_3B1  nan
+SiH2_1A1  -290.455099302
+SiH2_3B1  -290.421735329
 SiH3  -291.073722678
 SiH4  -291.725266201
 SiO  -364.54910085
diff --git a/Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz b/Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz
index 5c71299..20d4de4 100644
--- a/Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz
+++ b/Big_data/Mixed_core/vtz/data_CC+PBE_val_vtz
@@ -61,8 +61,8 @@ SO2  -548.050155508
 Si  -288.937597939
 Si2  -577.991999252
 Si2H6  -581.71636488
-SiH2_1A1  nan
-SiH2_3B1  nan
+SiH2_1A1  -290.177781503
+SiH2_3B1  -290.144712424
 SiH3  -290.795429838
 SiH4  -291.44825893
 SiO  -364.231443471
diff --git a/Big_data/Mixed_core/vtz/data_LDA_vtz b/Big_data/Mixed_core/vtz/data_LDA_vtz
index b5e580b..bc4a8ca 100644
--- a/Big_data/Mixed_core/vtz/data_LDA_vtz
+++ b/Big_data/Mixed_core/vtz/data_LDA_vtz
@@ -61,8 +61,8 @@ SO2 -0.3811127705 -0.0820619255
 Si -0.2347189528 -0.0062704310
 Si2 -0.4721940381 -0.0172961327
 Si2H6 -0.4737710886 -0.0257169440
-SiH2_1A1 NaN NaN
-SiH2_3B1 NaN NaN
+SiH2_1A1 -0.2328012114 -0.0086983106 
+SiH2_3B1 -0.2313789330 -0.0075890537 
 SiH3 -0.2362603214 -0.0110112545
 SiH4 -0.2369354578 -0.0131215091
 SiO -0.2975595719 -0.0389182995
diff --git a/Big_data/Mixed_core/vtz/data_PBE_vtz b/Big_data/Mixed_core/vtz/data_PBE_vtz
index 00a863e..6e215e8 100644
--- a/Big_data/Mixed_core/vtz/data_PBE_vtz
+++ b/Big_data/Mixed_core/vtz/data_PBE_vtz
@@ -61,8 +61,8 @@ SO2 -0.4552605964 -0.0793029681
 Si -0.2855023506 -0.0045601889
 Si2 -0.5740290921 -0.0140049717
 Si2H6 -0.5757230504 -0.0215439598
-SiH2_1A1 NaN NaN
-SiH2_3B1 NaN NaN
+SiH2_1A1 -0.2844021324 -0.0070843332
+SiH2_3B1 -0.2829732592 -0.0059503541
 SiH3 -0.2872501484 -0.0089573078
 SiH4 -0.2879162508 -0.0109089799
 SiO -0.3542920898 -0.0366347108
diff --git a/Data_DFT/data_LDA_vdz b/Data_DFT/data_LDA_vdz
index 98dde8f..b11ee9d 100644
--- a/Data_DFT/data_LDA_vdz
+++ b/Data_DFT/data_LDA_vdz
@@ -61,8 +61,8 @@ SO2 -0.5086885425 -0.1644435016
 Si -0.2715108952 -0.0131871202
 Si2 -0.5507656768 -0.0356397461
 Si2H6 -0.5724035623 -0.0610019011
-SiH2_1A1 NaN NaN
-SiH2_3B1 NaN NaN
+SiH2_1A1 -0.2770785343 -0.0214967547
+SiH2_3B1 -0.2747277534 -0.0190260608
 SiH3 -0.2833765038 -0.0270707189
 SiH4 -0.2881451031 -0.0326034795
 SiO -0.3779090216 -0.0791891674
diff --git a/Data_DFT/data_LDA_vtz b/Data_DFT/data_LDA_vtz
index 222dd84..2f04eac 100644
--- a/Data_DFT/data_LDA_vtz
+++ b/Data_DFT/data_LDA_vtz
@@ -1,17 +1,6 @@
 Be -0.0327989598 -0.0327989598
-Cl -0.2716002787 -0.0303364272
-C -0.0401180931 -0.0082170012
-F -0.0670869374 -0.0350413971
-H -0.0000000000 -0.0000000000
-Li -0.0252407586 -0.0252407586
-Mg -0.2379278391 -0.1964955151
-Na -0.2349287586 -0.1935836879
-N -0.0449296695 -0.0125744500
-O -0.0561024762 -0.0238187957
-P -0.2454871270 -0.0100369599
-Si -0.2347189528 -0.0062704310
-S -0.2596834599 -0.0197274715
 BeH -0.0333801539 -0.0333801539
+C -0.0401180931 -0.0082170012
 C2H2 -0.0846907991 -0.0285670680
 C2H4 -0.0861738057 -0.0305819505
 C2H6 -0.0878086275 -0.0330794992
@@ -20,49 +9,60 @@ CH2_1A1 -0.0429234590 -0.0139175032
 CH2_3B1 -0.0407741586 -0.0120329904
 CH3 -0.0431000736 -0.0152105043
 CH3Cl -0.3170219303 -0.0492907271
+CH3SH -0.3062867717 -0.0410707426
 CH4 -0.0447416356 -0.0174931129
 CN -0.0910279914 -0.0310474769
 CO -0.1011619981 -0.0405239904
 CO2 -0.1600466096 -0.0706050744
 CS -0.3042301655 -0.0353892900
+Cl -0.2716002787 -0.0303364272
 Cl2 -0.5460300760 -0.0650948749
-ClF -0.3416937299 -0.0696976163
+ClF -0.3414703156 -0.0695192538
 ClO -0.3313872875 -0.0593748094
+F -0.0670869374 -0.0350413971
 F2 -0.1365021988 -0.0732336749
+H -0.0000000000 -0.0000000000
 H2CO -0.1022983288 -0.0437820557
 H2O -0.0618798151 -0.0313983132
 H2O2 -0.1209514091 -0.0593992429
 H2S -0.2625301206 -0.0247925688
 H3COH -0.1046055790 -0.0467469333
-CH3SH -0.3062867717 -0.0410707426
 HCN -0.0920116133 -0.0338793784
 HCO -0.1011986577 -0.0415562746
 HCl -0.2732842838 -0.0329631992
 HF -0.0702758722 -0.0390515788
 HOCl -0.3334355943 -0.0622013870
+Li -0.0252407586 -0.0252407586
 Li2 -0.0505527036 -0.0505527036
 LiF -0.0971317138 -0.0658197256
 LiH -0.0267228684 -0.0267228684
+Mg -0.2379278391 -0.1964955151
+N -0.0449296695 -0.0125744500
 N2 -0.0988053590 -0.0387037497
 N2H4 -0.1038666453 -0.0452949086
 NH -0.0480086507 -0.0170390457
 NH2 -0.0506701293 -0.0207134036
 NH3 -0.0527275152 -0.0237231901
 NO -0.1075265106 -0.0462008929
+Na -0.2349287586 -0.1935836879
 Na2 -0.4677274364 -0.3850801760
 NaCl -0.5102265837 -0.2285891276
+O -0.0561024762 -0.0238187957
 O2 -0.1157786835 -0.0534033907
 OH -0.0592857464 -0.0280217832
+P -0.2454871270 -0.0100369599
 P2 -0.4998236961 -0.0319527336
 PH2 -0.2487133414 -0.0156071588
 PH3 -0.2494577700 -0.0176393280
+S -0.2596834599 -0.0197274715
 S2 -0.5235551985 -0.0460842388
 SO -0.3199384469 -0.0499824101
 SO2 -0.3811127705 -0.0820619255
+Si -0.2347189528 -0.0062704310
 Si2 -0.4721940381 -0.0172961327
 Si2H6 -0.4737710886 -0.0257169440
-SiH2_1A1 NaN NaN
-SiH2_3B1 NaN NaN
+SiH2_1A1 -0.2328012114 -0.0086983106
+SiH2_3B1 -0.2313789330 -0.0075890537
 SiH3 -0.2362603214 -0.0110112545
 SiH4 -0.2369354578 -0.0131215091
 SiO -0.2975595719 -0.0389182995
diff --git a/Data_DFT/data_PBE_vdz b/Data_DFT/data_PBE_vdz
index 5313708..d37e3ed 100644
--- a/Data_DFT/data_PBE_vdz
+++ b/Data_DFT/data_PBE_vdz
@@ -1,17 +1,6 @@
 Be -0.0373495444 -0.0373495444
-Cl -0.3885209083 -0.0560078694
-C -0.0555290731 -0.0154408226
-F -0.1223201573 -0.0803409119
-H 0.0000000000 0.0000000000
-Li -0.0330698781 -0.0330698781
-Mg -0.2896236416 -0.2609346054
-Na -0.2785333650 -0.2497469380
-N -0.0668413610 -0.0241885640
-O -0.0939427871 -0.0513523073
-P -0.3312195545 -0.0157751787
-Si -0.3163287916 -0.0097428029
-S -0.3584611026 -0.0345136617
 BeH -0.0410353249 -0.0410353249
+C -0.0555290731 -0.0154408226
 C2H2 -0.1449749881 -0.0671603762
 C2H4 -0.1513278397 -0.0737412090
 C2H6 -0.1584151508 -0.0811723311
@@ -20,49 +9,60 @@ CH2_1A1 -0.0719888543 -0.0331095335
 CH2_3B1 -0.0671338360 -0.0278347317
 CH3 -0.0758564859 -0.0370715429
 CH3Cl -0.4733004748 -0.1026996287
+CH3SH -0.4492819889 -0.0880480425
 CH4 -0.0822254875 -0.0437158999
 CN -0.1500879138 -0.0703613330
 CO -0.1726132269 -0.0919640581
 CO2 -0.2831236534 -0.1616481462
 CS -0.4329368116 -0.0703841291
+Cl -0.3885209083 -0.0560078694
 Cl2 -0.7871856722 -0.1227184008
 ClF -0.5211913520 -0.1475015946
 ClO -0.4957172706 -0.1218540945
+F -0.1223201573 -0.0803409119
 F2 -0.2533785738 -0.1698863231
+H 0.0000000000 0.0000000000
 H2CO -0.1821036470 -0.1020535445
 H2O -0.1151843702 -0.0739483867
 H2O2 -0.2202808130 -0.1375984600
 H2S -0.3717446584 -0.0492649617
 H3COH -0.1907827429 -0.1110545651
-CH3SH -0.4492819889 -0.0880480425
 HCN -0.1580317403 -0.0784949888
 HCO -0.1757336411 -0.0954157746
 HCl -0.3958443424 -0.0640517843
 HF -0.1336185503 -0.0921053995
 HOCl -0.5036558536 -0.1302953182
+Li -0.0330698781 -0.0330698781
 Li2 -0.0673607104 -0.0673607104
 LiF -0.1679773531 -0.1266139230
 LiH -0.0373274808 -0.0373274808
+Mg -0.2896236416 -0.2609346054
+N -0.0668413610 -0.0241885640
 N2 -0.1710255251 -0.0897902826
 N2H4 -0.1885832595 -0.1081508455
 NH -0.0791062491 -0.0377205891
 NH2 -0.0893357924 -0.0487478190
 NH3 -0.0977273295 -0.0575625902
 NO -0.1874295428 -0.1053610308
+Na -0.2785333650 -0.2497469380
 Na2 -0.5577420799 -0.5000361560
 NaCl -0.6776475844 -0.3171056901
+O -0.0939427871 -0.0513523073
 O2 -0.2036915694 -0.1205526547
 OH -0.1056053338 -0.0639339670
+P -0.3312195545 -0.0157751787
 P2 -0.6883597046 -0.0595575128
 PH2 -0.3449442313 -0.0310183698
 PH3 -0.3499867422 -0.0366850358
+S -0.3584611026 -0.0345136617
 S2 -0.7311532954 -0.0845961237
 SO -0.4682625281 -0.1038642151
 SO2 -0.5831776854 -0.1790800416
+Si -0.3163287916 -0.0097428029
 Si2 -0.6427586203 -0.0306099293
 Si2H6 -0.6640790687 -0.0543639312
-SiH2_1A1 NaN NaN
-SiH2_3B1 NaN NaN
+SiH2_1A1 -0.3228807680 -0.0182802113
+SiH2_3B1 -0.3202698623 -0.0156271327
 SiH3 -0.3285303494 -0.0232836139
 SiH4 -0.3334803690 -0.0287158979
 SiO -0.4311888674 -0.0836659882
diff --git a/Data_DFT/data_PBE_vtz b/Data_DFT/data_PBE_vtz
index e0fab55..9793e44 100644
--- a/Data_DFT/data_PBE_vtz
+++ b/Data_DFT/data_PBE_vtz
@@ -1,17 +1,6 @@
 Be -0.0325306569 -0.0325306569
-Cl -0.3388054959 -0.0275037956
-C -0.0411684378 -0.0064934805
-F -0.0753008898 -0.0355395040
-H 0.0000000000 0.0000000000
-Li -0.0238585092 -0.0238585092
-Mg -0.2784696629 -0.2484175599
-Na -0.2691503667 -0.2394291191
-N -0.0468916519 -0.0102291243
-O -0.0606110203 -0.0223520761
-P -0.3015247321 -0.0074829792
-Si -0.2855023506 -0.0045601889
-S -0.3207860166 -0.0166550513
 BeH -0.0331945924 -0.0331945924
+C -0.0411684378 -0.0064934805
 C2H2 -0.0883732390 -0.0259435093
 C2H4 -0.0894688457 -0.0275858499
 C2H6 -0.0906831431 -0.0296264968
@@ -20,49 +9,60 @@ CH2_1A1 -0.0444852842 -0.0123189367
 CH2_3B1 -0.0421091779 -0.0102436051
 CH3 -0.0443770562 -0.0134047565
 CH3Cl -0.3861816724 -0.0451000521
+CH3SH -0.3695069357 -0.0366441645
 CH4 -0.0459282042 -0.0155996637
 CN -0.0966230050 -0.0287792593
 CO -0.1095163979 -0.0393579515
 CO2 -0.1746428416 -0.0690569677
 CS -0.3683411313 -0.0319566099
+Cl -0.3388054959 -0.0275037956
 Cl2 -0.6813286632 -0.0601464762
-ClF -0.4182560263 -0.0681354064
+ClF -0.4179615358 -0.0680536891
 ClO -0.4044993952 -0.0562403873
+F -0.0753008898 -0.0355395040
 F2 -0.1540322978 -0.0751839636
+H 0.0000000000 0.0000000000
 H2CO -0.1100983348 -0.0420315324
 H2O -0.0674334833 -0.0305928982
 H2O2 -0.1321928738 -0.0580857532
 H2S -0.3241387118 -0.0219066781
 H3COH -0.1118310819 -0.0444610579
-CH3SH -0.3695069357 -0.0366441645
 HCN -0.0977864159 -0.0316200817
 HCO -0.1091038503 -0.0399240074
 HCl -0.3407775618 -0.0302917498
 HF -0.0790432028 -0.0398935587
 HOCl -0.4066943011 -0.0590760649
+Li -0.0238585092 -0.0238585092
 Li2 -0.0476676782 -0.0476676782
 LiF -0.1040266425 -0.0648428704
 LiH -0.0251196239 -0.0251196239
+Mg -0.2784696629 -0.2484175599
+N -0.0468916519 -0.0102291243
 N2 -0.1065178723 -0.0369264156
 N2H4 -0.1105120995 -0.0422192119
 NH -0.0505967515 -0.0150244755
 NH2 -0.0536156340 -0.0189025185
 NH3 -0.0558408576 -0.0219794921
 NO -0.1168990468 -0.0446282721
+Na -0.2691503667 -0.2394291191
 Na2 -0.5365325185 -0.4767537691
 NaCl -0.6114192833 -0.2712689181
+O -0.0606110203 -0.0223520761
 O2 -0.1265823150 -0.0518050854
 OH -0.0644462185 -0.0269883043
+P -0.3015247321 -0.0074829792
 P2 -0.6131752059 -0.0277707943
 PH2 -0.3050601181 -0.0130259989
 PH3 -0.3059083753 -0.0149938440
+S -0.3207860166 -0.0166550513
 S2 -0.6469358670 -0.0409170166
 SO -0.3871355659 -0.0467347673
 SO2 -0.4552605964 -0.0793029681
+Si -0.2855023506 -0.0045601889
 Si2 -0.5740290921 -0.0140049717
 Si2H6 -0.5757230504 -0.0215439598
-SiH2_1A1 NaN NaN
-SiH2_3B1 NaN NaN
+SiH2_1A1 -0.2844021324 -0.0070843332
+SiH2_3B1 -0.2829732592 -0.0059503541
 SiH3 -0.2872501484 -0.0089573078
 SiH4 -0.2879162508 -0.0109089799
 SiO -0.3542920898 -0.0366347108
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