added Big_data/Mixed_core vdz and vtz with proper names and sorting
This commit is contained in:
eginer
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d94e8e09b1
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68
Big_data/Mixed_core/vdz/data_CC_vdz_g09
Normal file
68
Big_data/Mixed_core/vdz/data_CC_vdz_g09
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@ -0,0 +1,68 @@
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Be -0.14617407091D+02
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BeH -0.15189023417D+02
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C -0.37760324327D+02
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C2H2 -0.77108707577D+02
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C2H4 -0.78354582318D+02
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C2H6 -0.79582627286D+02
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CH -0.38379911849D+02
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CH2_1A1 -0.39022428864D+02
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CH2_3B1 -0.39041486776D+02
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CH3 -0.39715947366D+02
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CH3Cl -0.49944005433D+03
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CH4 -0.40387265518D+02
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CN -0.92490344174D+02
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CO -0.11305456271D+03
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CO2 -0.18814771875D+03
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CS -0.43560464203D+03
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Cl -0.45959885015D+03
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Cl2 -0.91926390611D+03
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ClF -0.55919399877D+03
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ClO -0.53457410732D+03
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F -0.99527540939D+02
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F2 -0.19909605301D+03
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H -0.499278403420
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H2CO -0.11421852437D+03
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H2O -0.76241194921D+02
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H2O2 -0.15119371085D+03
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H2S -0.39886509230D+03
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H3COH -0.11542046104D+03
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H3CSH -0.43805495117D+03
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HCN -0.93188167617D+02
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HCO -0.11357595116D+03
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HCl -0.46025461199D+03
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HF -0.10022815608D+03
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HOCl -0.53522898901D+03
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Li -0.74326375328D+01
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Li2 -0.14901426259D+02
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LiF -0.10715527695D+03
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LiH -0.80147734794D+01
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Mg -0.19964469782D+03
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N -0.54478432936D+02
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N2 -0.10927547265D+03
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N2H4 -0.11157050241D+03
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NH -0.55091448548D+02
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NH2 -0.55732869714D+02
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NH3 -0.56402462813D+02
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NO -0.12959804235D+03
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Na -0.16185421262D+03
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Na2 -0.32373337390D+03
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NaCl -0.62158966258D+03
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O -0.74909890120D+02
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O2 -0.14998528959D+03
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OH -0.75559315945D+02
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P -0.34079132503D+03
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P2 -0.68172398707D+03
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PH2 -0.34200855280D+03
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PH3 -0.34263762418D+03
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S -0.39760049870D+03
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S2 -0.79533090904D+03
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SO -0.47266249747D+03
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SO2 -0.54771670920D+03
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Si -0.28891503251D+03
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Si2 -0.57792718865D+03
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Si2H6 -0.58161107115D+03
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SiH2_1A1 -0.29013743250D+03
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SiH2_3B1 -0.29010776142D+03
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SiH3 -0.29074824476D+03
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SiH4 -0.29139270607D+03
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SiO -0.36408048254D+03
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68
Big_data/Mixed_core/vdz/data_HF_vdz
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68
Big_data/Mixed_core/vdz/data_HF_vdz
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@ -0,0 +1,68 @@
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Be -14.57233763095975
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BeH -15.14944105168636
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C -37.68241788147697
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C2H2 -76.82592334985850
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C2H4 -78.04007549141934
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C2H6 -79.23490630991868
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CH -38.26868990365019
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CH2_1A1 -38.88078815371200
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CH2_3B1 -38.92143147431442
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CH3 -39.55963426168379
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CH3Cl -499.1177963325864
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CH4 -40.19870886803566
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CN -92.19643276876862
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CO -112.7490226770811
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CO2 -187.6505541073124
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CS -435.3295163334384
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Cl -459.4671805871486
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Cl2 -918.9609463729460
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ClF -558.8441089581622
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ClO -534.2511260050380
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F -99.37186194017748
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F2 -198.6875949837574
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H -0.4992784034195832
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H2CO -113.8764549841933
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H2O -76.02652628003464
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H2O2 -150.7842105444468
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H2S -398.6945595492011
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H3COH -115.0491170646377
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H3CSH -437.7255345912816
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HCN -92.88339434576352
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HCO -113.2535258863265
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HCl -460.0894235831447
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HF -100.0193125151421
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HOCl -534.8727072271466
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Li -7.432419879674312
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Li2 -14.86982098302954
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LiF -106.9451229522251
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LiH -7.983683496756070
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Mg -199.6082970287379
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N -54.38841423703824
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N2 -108.9539745907070
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N2H4 -111.1860522419988
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NH -54.95942922664231
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NH2 -55.56260364644868
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NH3 -56.19550776567755
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NO -129.2535768586835
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Na -161.8530266435598
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Na2 -323.7040563975581
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NaCl -621.4336177391896
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O -74.78751307466443
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O2 -149.6082988699372
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OH -75.38981150133118
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P -340.7090141166056
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P2 -681.4656970633152
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PH2 -341.8674853239523
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PH3 -342.4703440857542
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S -397.4928397494306
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S2 -795.0493355261214
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SO -472.3325188309178
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SO2 -547.1786171115622
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Si -288.8464369232282
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Si2 -577.7563198549419
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Si2H6 -581.3390743613608
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SiH2_1A1 -290.0186293380384
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SiH2_3B1 -290.0098623342276
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SiH3 -290.6236219752521
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SiH4 -291.2428881740005
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SiO -363.7898701633387
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68
Big_data/Mixed_core/vdz/data_HF_vdz_g09
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68
Big_data/Mixed_core/vdz/data_HF_vdz_g09
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@ -0,0 +1,68 @@
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Be -14.5723376310
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BeH -15.1494410529
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C -37.6824178815
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C2H2 -76.8259233629
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C2H4 -78.0400754939
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C2H6 -79.2349063082
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CH -38.2686899031
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CH2_1A1 -38.8807881466
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CH2_3B1 -38.9214314737
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CH3 -39.5596342594
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CH3Cl -499.117796154
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CH4 -40.1987088666
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CN -92.1964327314
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CO -112.749022634
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CO2 -187.650554012
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CS -435.329516174
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Cl -459.467180438
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Cl2 -918.960946061
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ClF -558.844108818
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ClO -534.251125842
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F -99.3718619401
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F2 -198.687594974
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H -0.499278403420
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H2CO -113.876455008
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H2O -76.0265262687
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H2O2 -150.784210559
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H2S -398.694559396
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H3COH -115.049117052
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H3CSH -437.725534429
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HCN -92.8833943535
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HCO -113.253525917
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HCl -460.089423421
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HF -100.019312518
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HOCl -534.872707056
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Li -7.43241987968
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Li2 -14.8698209829
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LiF -106.945122949
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LiH -7.98368349655
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Mg -199.608296959
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N -54.3884142370
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N2 -108.953974619
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N2H4 -111.186052245
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NH -54.9594292312
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NH2 -55.5626036604
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NH3 -56.1955077685
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NO -129.253576814
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Na -161.853026642
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Na2 -323.704056379
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NaCl -621.433617551
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O -74.7875130746
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O2 -149.608298930
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OH -75.3898114897
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P -340.709013984
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P2 -681.465696773
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PH2 -341.867485182
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PH3 -342.470343938
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S -397.492839610
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S2 -795.049335221
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SO -472.332518694
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SO2 -547.178616963
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Si -288.846436796
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Si2 -577.756319584
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Si2H6 -581.339074077
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SiH2_1A1 -290.018350426
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SiH2_3B1 -290.009753270
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SiH3 -290.623621842
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SiH4 -291.242888037
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SiO -363.789870034
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68
Big_data/Mixed_core/vdz/data_LDA_vdz
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68
Big_data/Mixed_core/vdz/data_LDA_vdz
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@ -0,0 +1,68 @@
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Be -0.0411296109 -0.0411296109
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BeH -0.0451397717 -0.0451397717
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C -0.0596400948 -0.0184012347
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C2H2 -0.1448958878 -0.0652811319
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C2H4 -0.1517565588 -0.0723008276
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C2H6 -0.1594202252 -0.0803728505
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CH -0.0670359091 -0.0266048769
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CH2_1A1 -0.0733685936 -0.0334430481
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CH2_3B1 -0.0696814826 -0.0294754138
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CH3 -0.0772184257 -0.0375315173
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CH3Cl -0.4085558624 -0.1024556819
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CH4 -0.0829283779 -0.0435796469
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CN -0.1479971196 -0.0667298520
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CO -0.1654273215 -0.0836124285
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CO2 -0.2672344533 -0.1447455736
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CS -0.3748371970 -0.0711440795
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Cl -0.3251401441 -0.0579341920
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Cl2 -0.6568967089 -0.1232460738
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ClF -0.4440729953 -0.1356254968
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ClO -0.4248576002 -0.1164400971
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F -0.1125623907 -0.0705424447
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F2 -0.2302397062 -0.1465787028
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H -0.0000000000 -0.0000000000
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H2CO -0.1748352859 -0.0937907711
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H2O -0.1083279486 -0.0669620722
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H2O2 -0.2069200812 -0.1240032674
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H2S -0.3141739560 -0.0517443352
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H3COH -0.1839785398 -0.1031916885
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H3CSH -0.3917610816 -0.0895730926
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HCN -0.1545741837 -0.0738160602
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HCO -0.1691790677 -0.0877240197
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HCl -0.3310497494 -0.0647475685
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HF -0.1214813406 -0.0796937228
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HOCl -0.4317480291 -0.1236926972
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Li -0.0364597207 -0.0364597207
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Li2 -0.0747511479 -0.0747511479
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LiF -0.1606895994 -0.1189882948
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LiH -0.0419134352 -0.0419134352
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Mg -0.2531853369 -0.2113848654
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N -0.0701772297 -0.0279005476
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N2 -0.1639443118 -0.0819411870
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N2H4 -0.1830229364 -0.1017406503
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NH -0.0798719280 -0.0383921290
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NH2 -0.0881429325 -0.0472628265
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NH3 -0.0951626623 -0.0546595486
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NO -0.1782377596 -0.0956371596
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Na -0.2474187261 -0.2051697323
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Na2 -0.4957958603 -0.4112891849
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NaCl -0.5829860248 -0.2742998032
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O -0.0913871826 -0.0491459648
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O2 -0.1924358435 -0.1091003668
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OH -0.1006107646 -0.0589455105
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P -0.2820743418 -0.0205650148
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P2 -0.5838692875 -0.0635870062
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PH2 -0.2943513251 -0.0348143475
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PH3 -0.2988534453 -0.0401890780
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S -0.3030748271 -0.0387466998
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S2 -0.6159429379 -0.0887580120
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SO -0.4044790978 -0.0997483477
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SO2 -0.5086885425 -0.1644435016
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Si -0.2715108952 -0.0131871202
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Si2 -0.5507656768 -0.0356397461
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Si2H6 -0.5724035623 -0.0610019011
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SiH2_1A1 NaN NaN
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SiH2_3B1 NaN NaN
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SiH3 -0.2833765038 -0.0270707189
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SiH4 -0.2881451031 -0.0326034795
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SiO -0.3779090216 -0.0791891674
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68
Big_data/Mixed_core/vdz/data_PBE_vdz
Normal file
68
Big_data/Mixed_core/vdz/data_PBE_vdz
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@ -0,0 +1,68 @@
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Be -0.0373495444 -0.0373495444
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BeH -0.0410353249 -0.0410353249
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C -0.0555290731 -0.0154408226
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C2H2 -0.1449749881 -0.0671603762
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C2H4 -0.1513278397 -0.0737412090
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C2H6 -0.1584151508 -0.0811723311
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CH -0.0645167432 -0.0252034053
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CH2_1A1 -0.0719888543 -0.0331095335
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CH2_3B1 -0.0671338360 -0.0278347317
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CH3 -0.0758564859 -0.0370715429
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CH3Cl -0.4733004748 -0.1026996287
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CH4 -0.0822254875 -0.0437158999
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CN -0.1500879138 -0.0703613330
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CO -0.1726132269 -0.0919640581
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CO2 -0.2831236534 -0.1616481462
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CS -0.4329368116 -0.0703841291
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Cl -0.3885209083 -0.0560078694
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Cl2 -0.7871856722 -0.1227184008
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ClF -0.5211913520 -0.1475015946
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ClO -0.4957172706 -0.1218540945
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F -0.1223201573 -0.0803409119
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F2 -0.2533785738 -0.1698863231
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H 0.0000000000 0.0000000000
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H2CO -0.1821036470 -0.1020535445
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H2O -0.1151843702 -0.0739483867
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H2O2 -0.2202808130 -0.1375984600
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H2S -0.3717446584 -0.0492649617
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H3COH -0.1907827429 -0.1110545651
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H3CSH -0.4492819889 -0.0880480425
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HCN -0.1580317403 -0.0784949888
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HCO -0.1757336411 -0.0954157746
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HCl -0.3958443424 -0.0640517843
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HF -0.1336185503 -0.0921053995
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HOCl -0.5036558536 -0.1302953182
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Li -0.0330698781 -0.0330698781
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Li2 -0.0673607104 -0.0673607104
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LiF -0.1679773531 -0.1266139230
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LiH -0.0373274808 -0.0373274808
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Mg -0.2896236416 -0.2609346054
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N -0.0668413610 -0.0241885640
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N2 -0.1710255251 -0.0897902826
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N2H4 -0.1885832595 -0.1081508455
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NH -0.0791062491 -0.0377205891
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NH2 -0.0893357924 -0.0487478190
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NH3 -0.0977273295 -0.0575625902
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NO -0.1874295428 -0.1053610308
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Na -0.2785333650 -0.2497469380
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Na2 -0.5577420799 -0.5000361560
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NaCl -0.6776475844 -0.3171056901
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O -0.0939427871 -0.0513523073
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O2 -0.2036915694 -0.1205526547
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OH -0.1056053338 -0.0639339670
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P -0.3312195545 -0.0157751787
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P2 -0.6883597046 -0.0595575128
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PH2 -0.3449442313 -0.0310183698
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PH3 -0.3499867422 -0.0366850358
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S -0.3584611026 -0.0345136617
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S2 -0.7311532954 -0.0845961237
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SO -0.4682625281 -0.1038642151
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SO2 -0.5831776854 -0.1790800416
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Si -0.3163287916 -0.0097428029
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Si2 -0.6427586203 -0.0306099293
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Si2H6 -0.6640790687 -0.0543639312
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SiH2_1A1 NaN NaN
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SiH2_3B1 NaN NaN
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SiH3 -0.3285303494 -0.0232836139
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SiH4 -0.3334803690 -0.0287158979
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SiO -0.4311888674 -0.0836659882
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68
Big_data/Mixed_core/vtz/data_CC_vtz_g09
Normal file
68
Big_data/Mixed_core/vtz/data_CC_vtz_g09
Normal file
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Be -0.14623790138D+02
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BeH -0.15202843607D+02
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C -0.37780672288D+02
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C2H2 -0.77187424777D+02
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C2H4 -0.78438651809D+02
|
||||
C2H6 -0.79674403076D+02
|
||||
CH -0.38410308029D+02
|
||||
CH2_1A1 -0.39061274557D+02
|
||||
CH2_3B1 -0.39077790529D+02
|
||||
CH3 -0.39760940464D+02
|
||||
CH3Cl -0.49956590421D+03
|
||||
CH4 -0.40438079050D+02
|
||||
CN -0.92567381680D+02
|
||||
CO -0.11315552855D+03
|
||||
CO2 -0.18832717173D+03
|
||||
CS -0.43569269106D+03
|
||||
Cl -0.45967175706D+03
|
||||
Cl2 -0.91942662216D+03
|
||||
ClF -0.55937982069D+03
|
||||
ClO -0.53473433032D+03
|
||||
F -0.99620306531D+02
|
||||
F2 -0.19929566025D+03
|
||||
H -0.499809811302
|
||||
H2CO -0.11433367415D+03
|
||||
H2O -0.76332201440D+02
|
||||
H2O2 -0.15135850867D+03
|
||||
H2S -0.39893538128D+03
|
||||
H3COH -0.11555070830D+03
|
||||
H3CSH -0.43816891028D+03
|
||||
HCN -0.93275068419D+02
|
||||
HCO -0.11368404050D+03
|
||||
HCl -0.46033719189D+03
|
||||
HF -0.10033835076D+03
|
||||
HOCl -0.53539466875D+03
|
||||
Li -0.74460657819D+01
|
||||
Li2 -0.14930948732D+02
|
||||
LiF -0.10727846722D+03
|
||||
LiH -0.80366472499D+01
|
||||
Mg -0.19966606070D+03
|
||||
N -0.54514566274D+02
|
||||
N2 -0.10937387164D+03
|
||||
N2H4 -0.11169862476D+03
|
||||
NH -0.55140575957D+02
|
||||
NH2 -0.55793569123D+02
|
||||
NH3 -0.56473175905D+02
|
||||
NO -0.12971694091D+03
|
||||
Na -0.16186981399D+03
|
||||
Na2 -0.32376908346D+03
|
||||
NaCl -0.62169045136D+03
|
||||
O -0.74973856232D+02
|
||||
O2 -0.15012866633D+03
|
||||
OH -0.75637659905D+02
|
||||
P -0.34082095217D+03
|
||||
P2 -0.68180706100D+03
|
||||
PH2 -0.34205649591D+03
|
||||
PH3 -0.34269244896D+03
|
||||
S -0.39765326254D+03
|
||||
S2 -0.79545520243D+03
|
||||
SO -0.47280969666D+03
|
||||
SO2 -0.54797085254D+03
|
||||
Si -0.28893303775D+03
|
||||
Si2 -0.57797799428D+03
|
||||
Si2H6 -0.58169482092D+03
|
||||
SiH2_1A1 -0.29017069717D+03
|
||||
SiH2_3B1 -0.29013876207D+03
|
||||
SiH3 -0.29078647253D+03
|
||||
SiH4 -0.29143734995D+03
|
||||
SiO -0.36419480876D+03
|
||||
68
Big_data/Mixed_core/vtz/data_HF_vtz
Normal file
68
Big_data/Mixed_core/vtz/data_HF_vtz
Normal file
@ -0,0 +1,68 @@
|
||||
Be -14.57287346825271
|
||||
BeH -15.15206343502708
|
||||
C -37.68670805140204
|
||||
C2H2 -76.84974522333661
|
||||
C2H4 -78.06379821004553
|
||||
C2H6 -79.25955458416693
|
||||
CH -38.27667596679590
|
||||
CH2_1A1 -38.89174430413944
|
||||
CH2_3B1 -38.93203982527262
|
||||
CH3 -39.57284524401498
|
||||
CH3Cl -499.1475385042579
|
||||
CH4 -40.21321494661727
|
||||
CN -92.21791957830477
|
||||
CO -112.7800150875000
|
||||
CO2 -187.7065977685389
|
||||
CS -435.3523858921484
|
||||
Cl -459.4798365835574
|
||||
Cl2 -918.9983349505171
|
||||
ClF -558.9001225353065
|
||||
ClO -534.2964876399504
|
||||
F -99.40093527229371
|
||||
F2 -198.7548734618071
|
||||
H -0.4998098113018435
|
||||
H2CO -113.9117970698719
|
||||
H2O -76.05674561035146
|
||||
H2O2 -150.8360942994446
|
||||
H2S -398.7127820525490
|
||||
H3COH -115.0889211523879
|
||||
H3CSH -437.7562436496634
|
||||
HCN -92.90824524729561
|
||||
HCO -113.2867026835059
|
||||
HCl -460.1066813309198
|
||||
HF -100.0578909663864
|
||||
HOCl -534.9187937925880
|
||||
Li -7.432678855856072
|
||||
Li2 -14.87158417233550
|
||||
LiF -106.9801204660351
|
||||
LiH -7.986647754419305
|
||||
Mg -199.6133474138453
|
||||
N -54.39735784511185
|
||||
N2 -108.9832538669589
|
||||
N2H4 -111.2236093061437
|
||||
NH -54.97327941489279
|
||||
NH2 -55.58064355849948
|
||||
NH3 -56.21735962068936
|
||||
NO -129.2889183157608
|
||||
Na -161.8579959440227
|
||||
Na2 -323.7145598827865
|
||||
NaCl -621.4535390473015
|
||||
O -74.80564442257051
|
||||
O2 -149.6527978586321
|
||||
OH -75.41418409285936
|
||||
P -340.7159838199397
|
||||
P2 -681.4895770486576
|
||||
PH2 -341.8813296277357
|
||||
PH3 -342.4871626164872
|
||||
S -397.5036123554730
|
||||
S2 -795.0810068096927
|
||||
SO -472.3845097372063
|
||||
SO2 -547.2856189439703
|
||||
Si -288.8521514957108
|
||||
Si2 -577.7737250529183
|
||||
Si2H6 -581.3708507653093
|
||||
SiH2_1A1 -290.0303049379488
|
||||
SiH2_3B1 -290.0217333471965
|
||||
SiH3 -290.6386967179791
|
||||
SiH4 -291.2605464697609
|
||||
SiO -363.8387084740871
|
||||
68
Big_data/Mixed_core/vtz/data_HF_vtz_g09
Normal file
68
Big_data/Mixed_core/vtz/data_HF_vtz_g09
Normal file
@ -0,0 +1,68 @@
|
||||
Be -14.5728734683
|
||||
BeH -15.1520634336
|
||||
C -37.6867080510
|
||||
C2H2 -76.8497451593
|
||||
C2H4 -78.0637981585
|
||||
C2H6 -79.2595545398
|
||||
CH -38.2766759531
|
||||
CH2_1A1 -38.8917442758
|
||||
CH2_3B1 -38.9320398031
|
||||
CH3 -39.5728452023
|
||||
CH3Cl -499.147538456
|
||||
CH4 -40.2132149128
|
||||
CN -92.2179193957
|
||||
CO -112.780014938
|
||||
CO2 -187.706597478
|
||||
CS -435.352385868
|
||||
Cl -459.479836512
|
||||
Cl2 -918.998334741
|
||||
ClF -558.900122361
|
||||
ClO -534.296487509
|
||||
F -99.4009352589
|
||||
F2 -198.754873468
|
||||
H -0.499809811302
|
||||
H2CO -113.911797007
|
||||
H2O -76.0567455313
|
||||
H2O2 -150.836094251
|
||||
H2S -398.712782062
|
||||
H3COH -115.088921072
|
||||
H3CSH -437.756243637
|
||||
HCN -92.9082451344
|
||||
HCO -113.286702635
|
||||
HCl -460.106681304
|
||||
HF -100.057890899
|
||||
HOCl -534.918793658
|
||||
Li -7.43267885824
|
||||
Li2 -14.8715841772
|
||||
LiF -106.980120380
|
||||
LiH -7.98664775728
|
||||
Mg -199.613347406
|
||||
N -54.3973578376
|
||||
N2 -108.983253708
|
||||
N2H4 -111.223609225
|
||||
NH -54.9732793879
|
||||
NH2 -55.5806435313
|
||||
NH3 -56.2173595670
|
||||
NO -129.288918187
|
||||
Na -161.857995939
|
||||
Na2 -323.714559865
|
||||
NaCl -621.453539083
|
||||
O -74.8056444139
|
||||
O2 -149.652797894
|
||||
OH -75.4141840338
|
||||
P -340.715983797
|
||||
P2 -681.489576996
|
||||
PH2 -341.881329608
|
||||
PH3 -342.487162587
|
||||
S -397.503612308
|
||||
S2 -795.081006697
|
||||
SO -472.384509583
|
||||
SO2 -547.285618713
|
||||
Si -288.852151488
|
||||
Si2 -577.773725037
|
||||
Si2H6 -581.370850734
|
||||
SiH2_1A1 -290.030181359
|
||||
SiH2_3B1 -290.021645441
|
||||
SiH3 -290.638696702
|
||||
SiH4 -291.260546456
|
||||
SiO -363.838708411
|
||||
68
Big_data/Mixed_core/vtz/data_LDA_vtz
Normal file
68
Big_data/Mixed_core/vtz/data_LDA_vtz
Normal file
@ -0,0 +1,68 @@
|
||||
Be -0.0327989598 -0.0327989598
|
||||
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
|
||||
CH -0.0414726030 -0.0113089160
|
||||
CH2_1A1 -0.0429234590 -0.0139175032
|
||||
CH2_3B1 -0.0407741586 -0.0120329904
|
||||
CH3 -0.0431000736 -0.0152105043
|
||||
CH3Cl -0.3170219303 -0.0492907271
|
||||
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
|
||||
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
|
||||
H3CSH -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
|
||||
SiH3 -0.2362603214 -0.0110112545
|
||||
SiH4 -0.2369354578 -0.0131215091
|
||||
SiO -0.2975595719 -0.0389182995
|
||||
68
Big_data/Mixed_core/vtz/data_PBE_vtz
Normal file
68
Big_data/Mixed_core/vtz/data_PBE_vtz
Normal file
@ -0,0 +1,68 @@
|
||||
Be -0.0325306569 -0.0325306569
|
||||
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
|
||||
CH -0.0429427220 -0.0097237689
|
||||
CH2_1A1 -0.0444852842 -0.0123189367
|
||||
CH2_3B1 -0.0421091779 -0.0102436051
|
||||
CH3 -0.0443770562 -0.0134047565
|
||||
CH3Cl -0.3861816724 -0.0451000521
|
||||
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
|
||||
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
|
||||
H3CSH -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
|
||||
SiH3 -0.2872501484 -0.0089573078
|
||||
SiH4 -0.2879162508 -0.0109089799
|
||||
SiO -0.3542920898 -0.0366347108
|
||||
Loading…
Reference in New Issue
Block a user