Initial commit
This commit is contained in:
parent
453df6b5b6
commit
813602bcf6
BIN
Data/.DS_Store
vendored
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BIN
Data/.DS_Store
vendored
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Binary file not shown.
1
Data/Bk3-cc-pVDZ/BeH_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/BeH_Bk3-cc-pVDZ.dat
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-15.18923279566457
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Data/Bk3-cc-pVDZ/Be_Bk3-cc-pVDZ.dat
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1
Data/Bk3-cc-pVDZ/Be_Bk3-cc-pVDZ.dat
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@ -0,0 +1 @@
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-14.61740988411657
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1
Data/Bk3-cc-pVDZ/C2H2_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/C2H2_Bk3-cc-pVDZ.dat
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@ -0,0 +1 @@
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-77.11400208112616
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Data/Bk3-cc-pVDZ/C2H4_Bk3-cc-pVDZ.dat
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1
Data/Bk3-cc-pVDZ/C2H4_Bk3-cc-pVDZ.dat
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@ -0,0 +1 @@
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-78.35548510461224
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Data/Bk3-cc-pVDZ/C2H6_Bk3-cc-pVDZ.dat
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1
Data/Bk3-cc-pVDZ/C2H6_Bk3-cc-pVDZ.dat
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@ -0,0 +1 @@
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-79.57658168450641
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1
Data/Bk3-cc-pVDZ/CH2_1A1_Bk3-cc-pVDZ.dat
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1
Data/Bk3-cc-pVDZ/CH2_1A1_Bk3-cc-pVDZ.dat
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@ -0,0 +1 @@
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-39.02313125242659
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1
Data/Bk3-cc-pVDZ/CH2_3B1_Bk3-cc-pVDZ.dat
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1
Data/Bk3-cc-pVDZ/CH2_3B1_Bk3-cc-pVDZ.dat
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@ -0,0 +1 @@
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-39.04224692844358
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1
Data/Bk3-cc-pVDZ/CH3Cl_Bk3-cc-pVDZ.dat
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1
Data/Bk3-cc-pVDZ/CH3Cl_Bk3-cc-pVDZ.dat
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@ -0,0 +1 @@
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-499.4399839648418
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Data/Bk3-cc-pVDZ/CH3_Bk3-cc-pVDZ.dat
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1
Data/Bk3-cc-pVDZ/CH3_Bk3-cc-pVDZ.dat
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@ -0,0 +1 @@
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-39.71722264897977
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Data/Bk3-cc-pVDZ/CH4_Bk3-cc-pVDZ.dat
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1
Data/Bk3-cc-pVDZ/CH4_Bk3-cc-pVDZ.dat
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@ -0,0 +1 @@
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-40.38940613072159
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Data/Bk3-cc-pVDZ/CH_Bk3-cc-pVDZ.dat
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1
Data/Bk3-cc-pVDZ/CH_Bk3-cc-pVDZ.dat
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@ -0,0 +1 @@
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-38.38030574639952
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Data/Bk3-cc-pVDZ/CN_Bk3-cc-pVDZ.dat
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1
Data/Bk3-cc-pVDZ/CN_Bk3-cc-pVDZ.dat
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@ -0,0 +1 @@
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-92.49922429602357
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Data/Bk3-cc-pVDZ/CO2_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/CO2_Bk3-cc-pVDZ.dat
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@ -0,0 +1 @@
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-188.1508381510676
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Data/Bk3-cc-pVDZ/CO_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/CO_Bk3-cc-pVDZ.dat
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@ -0,0 +1 @@
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-113.0596990214920
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Data/Bk3-cc-pVDZ/CS_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/CS_Bk3-cc-pVDZ.dat
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@ -0,0 +1 @@
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-435.6114085649396
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Data/Bk3-cc-pVDZ/C_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/C_Bk3-cc-pVDZ.dat
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@ -0,0 +1 @@
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-37.76050126138783
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Data/Bk3-cc-pVDZ/Cl2_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/Cl2_Bk3-cc-pVDZ.dat
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-919.2637900965625
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Data/Bk3-cc-pVDZ/ClF_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/ClF_Bk3-cc-pVDZ.dat
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-559.1961403424310
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Data/Bk3-cc-pVDZ/ClO_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/ClO_Bk3-cc-pVDZ.dat
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-534.5762029637796
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Data/Bk3-cc-pVDZ/Cl_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/Cl_Bk3-cc-pVDZ.dat
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-459.5993035835773
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Data/Bk3-cc-pVDZ/F2_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/F2_Bk3-cc-pVDZ.dat
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-199.1012018522780
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Data/Bk3-cc-pVDZ/F_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/F_Bk3-cc-pVDZ.dat
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@ -0,0 +1 @@
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-99.52775330306767
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Data/Bk3-cc-pVDZ/G2_Bk3-cc-pVDZ.dat
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67
Data/Bk3-cc-pVDZ/G2_Bk3-cc-pVDZ.dat
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@ -0,0 +1,67 @@
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BeH -15.18923279566457
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Be -14.61740988411657
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C2H2 -77.11400208112616
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C2H4 -78.35548510461224
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C2H6 -79.57658168450641
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CH2_1A1 -39.02313125242659
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CH2_3B1 -39.04224692844358
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CH3Cl -499.4399839648418
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CH3 -39.71722264897977
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CH4 -40.38940613072159
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CH -38.38030574639952
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CN -92.49922429602357
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CO2 -188.1508381510676
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CO -113.059699021492
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CS -435.6114085649396
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C -37.76050126138783
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Cl2 -919.2637900965625
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ClF -559.196140342431
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ClO -534.5762029637796
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Cl -459.5993035835773
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F2 -199.101201852278
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F -99.52775330306767
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H2CO -114.224985610827
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H2O2 -151.1997876247295
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H2O -76.24261337850191
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H2S -398.8662392904503
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H3COH -115.4213772634501
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H3CSH -438.0545656465082
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HCN -93.19507725879285
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HCO -113.581280273376
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HCl -460.2557836916462
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HF -100.2291248929211
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HOCl -535.2327622906262
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H -0.4992784
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Li2 -14.90139320874868
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LiF -107.1555194451271
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LiH -8.014723932016963
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Li -7.432637527137966
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N2H4 -111.5699847681141
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N2 -109.2814331647685
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NH2 -55.73401327917406
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NH3 -56.40607658175738
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NH -55.091707865748
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NO -129.6042777351946
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N -54.47836431684317
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Na2 -323.7338013910709
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NaCl -621.5900467500954
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Na -161.8542094300964
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O2 -149.9914743204407
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OH -75.55989031848021
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O -74.90997488269136
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P2 -681.7303214114976
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PH2 -342.0100022735962
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PH3 -342.639461096833
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P -340.7916525391229
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S2 -795.3332387546402
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SO2 -547.722358286746
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SO -472.6672237851831
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S -397.60095919803
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Si2H6 -581.5974176968832
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Si2 -577.930458151929
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SiH2_1A1 -290.1379861902752
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SiH2_3B1 -290.1084876357421
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SiH3 -290.748564778075
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SiH4 -291.3918833285493
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SiO -364.084780805724
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Si -288.9155096541444
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Data/Bk3-cc-pVDZ/H2CO_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/H2CO_Bk3-cc-pVDZ.dat
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-114.2249856108270
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Data/Bk3-cc-pVDZ/H2O2_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/H2O2_Bk3-cc-pVDZ.dat
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-151.1997876247295
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Data/Bk3-cc-pVDZ/H2O_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/H2O_Bk3-cc-pVDZ.dat
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-76.24261337850191
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Data/Bk3-cc-pVDZ/H2S_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/H2S_Bk3-cc-pVDZ.dat
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-398.8662392904503
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Data/Bk3-cc-pVDZ/H3COH_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/H3COH_Bk3-cc-pVDZ.dat
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-115.4213772634501
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Data/Bk3-cc-pVDZ/H3CSH_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/H3CSH_Bk3-cc-pVDZ.dat
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-438.0545656465082
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Data/Bk3-cc-pVDZ/HCN_Bk3-cc-pVDZ.dat
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-93.19507725879285
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Data/Bk3-cc-pVDZ/HCO_Bk3-cc-pVDZ.dat
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-113.5812802733760
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Data/Bk3-cc-pVDZ/HCl_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/HCl_Bk3-cc-pVDZ.dat
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-460.2557836916462
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Data/Bk3-cc-pVDZ/HF_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/HF_Bk3-cc-pVDZ.dat
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-100.2291248929211
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Data/Bk3-cc-pVDZ/HOCl_Bk3-cc-pVDZ.dat
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-535.2327622906262
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Data/Bk3-cc-pVDZ/H_Bk3-cc-pVDZ.dat
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-0.49927840
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Data/Bk3-cc-pVDZ/Li2_Bk3-cc-pVDZ.dat
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-14.90139320874868
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Data/Bk3-cc-pVDZ/LiF_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/LiF_Bk3-cc-pVDZ.dat
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-107.1555194451271
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Data/Bk3-cc-pVDZ/LiH_Bk3-cc-pVDZ.dat
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-8.014723932016963
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Data/Bk3-cc-pVDZ/Li_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/Li_Bk3-cc-pVDZ.dat
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-7.432637527137966
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Data/Bk3-cc-pVDZ/N2H4_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/N2H4_Bk3-cc-pVDZ.dat
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-111.5699847681141
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Data/Bk3-cc-pVDZ/N2_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/N2_Bk3-cc-pVDZ.dat
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-109.2814331647685
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Data/Bk3-cc-pVDZ/NH2_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/NH2_Bk3-cc-pVDZ.dat
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-55.73401327917406
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Data/Bk3-cc-pVDZ/NH3_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/NH3_Bk3-cc-pVDZ.dat
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-56.40607658175738
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Data/Bk3-cc-pVDZ/NH_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/NH_Bk3-cc-pVDZ.dat
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-55.09170786574800
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Data/Bk3-cc-pVDZ/NO_Bk3-cc-pVDZ.dat
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-129.6042777351946
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Data/Bk3-cc-pVDZ/N_Bk3-cc-pVDZ.dat
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-54.47836431684317
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Data/Bk3-cc-pVDZ/Na2_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/Na2_Bk3-cc-pVDZ.dat
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-323.7338013910709
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Data/Bk3-cc-pVDZ/NaCl_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/NaCl_Bk3-cc-pVDZ.dat
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-621.5900467500954
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Data/Bk3-cc-pVDZ/Na_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/Na_Bk3-cc-pVDZ.dat
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-161.8542094300964
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Data/Bk3-cc-pVDZ/O2_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/O2_Bk3-cc-pVDZ.dat
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-149.9914743204407
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Data/Bk3-cc-pVDZ/OH_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/OH_Bk3-cc-pVDZ.dat
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-75.55989031848021
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Data/Bk3-cc-pVDZ/O_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/O_Bk3-cc-pVDZ.dat
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-74.90997488269136
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Data/Bk3-cc-pVDZ/P2_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/P2_Bk3-cc-pVDZ.dat
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-681.7303214114976
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Data/Bk3-cc-pVDZ/PH2_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/PH2_Bk3-cc-pVDZ.dat
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-342.0100022735962
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Data/Bk3-cc-pVDZ/PH3_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/PH3_Bk3-cc-pVDZ.dat
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-342.6394610968330
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Data/Bk3-cc-pVDZ/P_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/P_Bk3-cc-pVDZ.dat
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-340.7916525391229
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Data/Bk3-cc-pVDZ/S2_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/S2_Bk3-cc-pVDZ.dat
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-795.3332387546402
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Data/Bk3-cc-pVDZ/SO2_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/SO2_Bk3-cc-pVDZ.dat
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-547.7223582867460
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Data/Bk3-cc-pVDZ/SO_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/SO_Bk3-cc-pVDZ.dat
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-472.6672237851831
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Data/Bk3-cc-pVDZ/S_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/S_Bk3-cc-pVDZ.dat
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-397.6009591980300
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Data/Bk3-cc-pVDZ/Si2H6_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/Si2H6_Bk3-cc-pVDZ.dat
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-581.5974176968832
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Data/Bk3-cc-pVDZ/Si2_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/Si2_Bk3-cc-pVDZ.dat
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-577.9304581519290
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Data/Bk3-cc-pVDZ/SiH2_1A1_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/SiH2_1A1_Bk3-cc-pVDZ.dat
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-290.1379861902752
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Data/Bk3-cc-pVDZ/SiH2_3B1_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/SiH2_3B1_Bk3-cc-pVDZ.dat
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-290.1084876357421
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1
Data/Bk3-cc-pVDZ/SiH3_Bk3-cc-pVDZ.dat
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Data/Bk3-cc-pVDZ/SiH3_Bk3-cc-pVDZ.dat
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-290.7485647780750
|
1
Data/Bk3-cc-pVDZ/SiH4_Bk3-cc-pVDZ.dat
Normal file
1
Data/Bk3-cc-pVDZ/SiH4_Bk3-cc-pVDZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-291.3918833285493
|
1
Data/Bk3-cc-pVDZ/SiO_Bk3-cc-pVDZ.dat
Normal file
1
Data/Bk3-cc-pVDZ/SiO_Bk3-cc-pVDZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-364.0847808057240
|
1
Data/Bk3-cc-pVDZ/Si_Bk3-cc-pVDZ.dat
Normal file
1
Data/Bk3-cc-pVDZ/Si_Bk3-cc-pVDZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-288.9155096541444
|
67
Data/Bk3-cc-pVDZ/mol.list
Normal file
67
Data/Bk3-cc-pVDZ/mol.list
Normal file
|
@ -0,0 +1,67 @@
|
|||
BeH
|
||||
Be
|
||||
C2H2
|
||||
C2H4
|
||||
C2H6
|
||||
CH2_1A1
|
||||
CH2_3B1
|
||||
CH3Cl
|
||||
CH3
|
||||
CH4
|
||||
CH
|
||||
CN
|
||||
CO2
|
||||
CO
|
||||
CS
|
||||
C
|
||||
Cl2
|
||||
ClF
|
||||
ClO
|
||||
Cl
|
||||
F2
|
||||
F
|
||||
H2CO
|
||||
H2O2
|
||||
H2O
|
||||
H2S
|
||||
H3COH
|
||||
H3CSH
|
||||
HCN
|
||||
HCO
|
||||
HCl
|
||||
HF
|
||||
HOCl
|
||||
H
|
||||
Li2
|
||||
LiF
|
||||
LiH
|
||||
Li
|
||||
N2H4
|
||||
N2
|
||||
NH2
|
||||
NH3
|
||||
NH
|
||||
NO
|
||||
N
|
||||
Na2
|
||||
NaCl
|
||||
Na
|
||||
O2
|
||||
OH
|
||||
O
|
||||
P2
|
||||
PH2
|
||||
PH3
|
||||
P
|
||||
S2
|
||||
SO2
|
||||
SO
|
||||
S
|
||||
Si2H6
|
||||
Si2
|
||||
SiH2_1A1
|
||||
SiH2_3B1
|
||||
SiH3
|
||||
SiH4
|
||||
SiO
|
||||
Si
|
1
Data/Bk3-cc-pVQZ/BeH_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/BeH_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-15.22144493280364
|
1
Data/Bk3-cc-pVQZ/Be_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/Be_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-14.64013063526625
|
1
Data/Bk3-cc-pVQZ/C2H2_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/C2H2_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-77.21587934953374
|
1
Data/Bk3-cc-pVQZ/C2H4_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/C2H4_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-78.46657019859110
|
1
Data/Bk3-cc-pVQZ/C2H6_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/C2H6_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-79.70201134705768
|
1
Data/Bk3-cc-pVQZ/CH2_1A1_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/CH2_1A1_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-39.07465227609463
|
1
Data/Bk3-cc-pVQZ/CH2_3B1_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/CH2_3B1_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-39.08935527615571
|
1
Data/Bk3-cc-pVQZ/CH3Cl_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/CH3Cl_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-499.6050926386895
|
1
Data/Bk3-cc-pVQZ/CH3_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/CH3_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-39.77665148206960
|
1
Data/Bk3-cc-pVQZ/CH4_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/CH4_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-40.45674460989768
|
1
Data/Bk3-cc-pVQZ/CH_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/CH_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-38.42048672420522
|
1
Data/Bk3-cc-pVQZ/CN_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/CN_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-92.60339296349447
|
1
Data/Bk3-cc-pVQZ/CO2_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/CO2_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-188.3982946318159
|
1
Data/Bk3-cc-pVQZ/CO_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/CO_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-113.2024350824584
|
1
Data/Bk3-cc-pVQZ/CS_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/CS_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-435.7273922192488
|
1
Data/Bk3-cc-pVQZ/C_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/C_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-37.78688905385863
|
1
Data/Bk3-cc-pVQZ/Cl2_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/Cl2_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-919.4774258238597
|
1
Data/Bk3-cc-pVQZ/ClF_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/ClF_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-559.4494207893615
|
1
Data/Bk3-cc-pVQZ/ClO_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/ClO_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-534.7874106130789
|
1
Data/Bk3-cc-pVQZ/Cl_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/Cl_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-459.6964494093012
|
1
Data/Bk3-cc-pVQZ/F2_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/F2_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-199.3775123079168
|
1
Data/Bk3-cc-pVQZ/F_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/F_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-99.65309877187015
|
1
Data/Bk3-cc-pVQZ/H2CO_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/H2CO_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-114.3835014242854
|
1
Data/Bk3-cc-pVQZ/H2O2_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/H2O2_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-151.4256707258552
|
1
Data/Bk3-cc-pVQZ/H2O_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/H2O_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-76.36820832715239
|
1
Data/Bk3-cc-pVQZ/H2S_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/H2S_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-398.9595712220872
|
1
Data/Bk3-cc-pVQZ/H3COH_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/H3COH_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-115.6015781813175
|
1
Data/Bk3-cc-pVQZ/H3CSH_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/H3CSH_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-438.2050547841112
|
1
Data/Bk3-cc-pVQZ/HCN_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/HCN_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-93.31779584397123
|
1
Data/Bk3-cc-pVQZ/HCO_Bk3-cc-pVQZ.dat
Normal file
1
Data/Bk3-cc-pVQZ/HCO_Bk3-cc-pVQZ.dat
Normal file
|
@ -0,0 +1 @@
|
|||
-113.7331692633192
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user