added G2_CIPSI_VDZ_PBE_valence.dat
This commit is contained in:
eginer
parent
a491ffb731
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785556ed33
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@ -1,67 +1,67 @@
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Be -14.6525934869
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BeH -15.2280885885
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C -37.77495448
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C2H2 -77.1785106139
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C2H4 -78.4295813503
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C2H6 -79.6639266107
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CH -38.4035847905
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CH2_1A1 -39.0536047507
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CH2_3B1 -39.0696932584
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CH3 -39.752591966
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CH3Cl -499.544557501
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CH4 -40.4300412438
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CN -92.5639577203
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CO -113.148649079
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CO2 -188.316829534
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CS -435.67768237
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Cl -459.657812162
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Cl2 -919.391610861
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ClF -559.346326618
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ClO -534.700808839
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F -99.6107251168
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F2 -199.271675379
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C -37.7721441607
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C2H2 -77.1685644112
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C2H4 -78.4198948025
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C2H6 -79.6541916955
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CH -38.4004658932
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CH2_1A1 -39.0502605065
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CH2_3B1 -39.0651973251
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CH3 -39.7478246677
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CH3Cl -499.533545812
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CH4 -40.4251655563
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CN -92.5527043966
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CO -113.136172694
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CO2 -188.294621736
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CS -435.668665676
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Cl -459.65156158
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Cl2 -919.379148215
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ClF -559.330116491
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ClO -534.686474858
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F -99.601087381
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F2 -199.252564278
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H -0.4992784
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H2CO -114.322939075
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H2O -76.3163841497
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H2O2 -151.332936627
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H2S -398.914753252
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H3COH -115.532022506
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H3CSH -438.144291377
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HCN -93.2692424822
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HCO -113.672663495
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HCl -460.321084374
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HF -100.323047256
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HOCl -535.363216107
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H2CO -114.309827262
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H2O -76.3078040623
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H2O2 -151.316736015
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H2S -398.909530684
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H3COH -115.518747517
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H3CSH -438.134267169
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HCN -93.2578922602
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HCO -113.659504008
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HCl -460.314812051
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HF -100.312596604
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HOCl -535.348814401
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Li -7.4644822742
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Li2 -14.9657649998
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LiF -107.283574476
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LiF -107.272764884
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LiH -8.0500893996
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N -54.504189876
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N2 -109.367921659
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N2H4 -111.675255278
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NH -55.1297878564
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NH2 -55.7816443145
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NH3 -56.4598848231
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NO -129.708001844
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Na -162.096718178
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Na2 -324.219009633
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NaCl -621.902748771
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O -74.9632601139
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O2 -150.113488777
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OH -75.6246883299
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P -340.810421791
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P2 -681.788588341
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PH2 -342.041309937
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PH3 -342.675433593
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S -397.638128967
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S2 -795.422805549
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SO -472.772602683
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SO2 -547.906305454
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Si -288.926561047
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Si2 -577.960779475
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Si2H6 -581.667037902
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SiH2_1A1 -290.158660519
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SiH2_3B1 -290.126971128
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SiH3 -290.772284826
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SiH4 -291.42162663
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SiO -364.16747282
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N -54.4986466632
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N2 -109.355217359
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N2H4 -111.662248129
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NH -55.1237971238
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NH2 -55.7753567176
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NH3 -56.4532067718
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NO -129.693320568
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Na -162.090168414
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Na2 -324.20583442
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NaCl -621.889758947
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O -74.9556404776
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O2 -150.096245317
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OH -75.6166377093
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P -340.80577349
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P2 -681.779764128
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PH2 -342.037011935
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PH3 -342.671243383
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S -397.632766135
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S2 -795.411797912
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SO -472.758321295
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SO2 -547.883560823
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Si -288.92319477
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Si2 -577.953909389
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Si2H6 -581.660794869
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SiH2_1A1 -290.155628164
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SiH2_3B1 -290.123753863
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SiH3 -290.769139726
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SiH4 -291.418537313
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SiO -364.155301338
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@ -8,7 +8,7 @@ hf_lda = []
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val_lda = []
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filepath = 'G2_cc-pVTZ.dat'
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filepath = 'G2_cc-pVDZ.dat'
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with open(filepath, "r") as fp:
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cipsi = []
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@ -21,7 +21,7 @@ with open(filepath, "r") as fp:
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#print cipsi
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filepath = 'data_HF_PBE_VTZ'
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filepath = 'data_HF_PBE_VDZ'
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with open(filepath, "r") as fp2:
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for line in fp2:
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a=line.split()
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@ -29,14 +29,14 @@ with open(filepath, "r") as fp2:
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hf_lda.append(a[1])
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val_lda.append(a[2])
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file_PBE = open("G2_CIPSI_VTZ_PBE.dat","w+")
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file_PBE = open("G2_CIPSI_VDZ_PBE.dat","w+")
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count=0
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for e in ev:
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file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n')
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count += 1
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file_PBE_val = open("G2_CIPSI_VTZ_PBE_valence.dat","w+")
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file_PBE_val = open("G2_CIPSI_VDZ_PBE_valence.dat","w+")
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count=0
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for e in ev:
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if (count==1):
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@ -1,67 +1,67 @@
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Be -0.0351824769 -0.0351824769
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BeH -0.0388552485 -0.0388552485
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C -0.0510699993 -0.0144533400
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C2H2 -0.1344183101 -0.0675638139
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C2H4 -0.1399273614 -0.0730814403
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C2H6 -0.1468790719 -0.0804449107
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CH -0.0589419464 -0.0233342305
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CH2_1A1 -0.0656398423 -0.0306757907
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CH2_3B1 -0.0620543871 -0.0277657984
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CH3 -0.0697891625 -0.0362591260
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CH3Cl -0.4485264458 -0.1036385807
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CH4 -0.0756296302 -0.0424862838
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CN -0.1385480264 -0.0707897903
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CO -0.1602621525 -0.0933056287
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CO2 -0.2643184625 -0.1670455340
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CS -0.4107390525 -0.0716905402
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Cl -0.3708024335 -0.0585953320
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Cl2 -0.7514903638 -0.1274856510
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ClF -0.4945350455 -0.1518779879
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ClO -0.4711260728 -0.1265451192
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F -0.1143711298 -0.0830217868
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F2 -0.2359173340 -0.1734896386
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C -0.0510699993 -0.0116430207
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C2H2 -0.1344183101 -0.0576176112
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C2H4 -0.1399273614 -0.0633948925
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C2H6 -0.1468790719 -0.0707099955
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CH -0.0589419464 -0.0202153332
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CH2_1A1 -0.0656398423 -0.0273315465
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CH2_3B1 -0.0620543871 -0.0232698651
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CH3 -0.0697891625 -0.0314918277
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CH3Cl -0.4485264458 -0.0926268919
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CH4 -0.0756296302 -0.0376105963
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CN -0.1385480264 -0.0595364666
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CO -0.1602621525 -0.0808292444
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CO2 -0.2643184625 -0.1448377360
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CS -0.4107390525 -0.0626738459
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Cl -0.3708024335 -0.0523447499
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Cl2 -0.7514903638 -0.1150230048
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ClF -0.4945350455 -0.1356678610
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ClO -0.4711260728 -0.1122111380
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F -0.1143711298 -0.0733840510
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F2 -0.2359173340 -0.1543785379
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H -0.0000000000 -0.0000000000
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H2CO -0.1684756864 -0.1027231252
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H2O -0.1067167252 -0.0747335797
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H2O2 -0.2043054457 -0.1391092366
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H2S -0.3540431607 -0.0505609518
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H3COH -0.1768437028 -0.1115816962
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H3CSH -0.4263637821 -0.0894675170
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HCN -0.1462686680 -0.0790805922
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HCO -0.1630027055 -0.0970216145
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HCl -0.3774160940 -0.0660672543
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HF -0.1244695758 -0.0943850257
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HOCl -0.4778474503 -0.1335191469
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H2CO -0.1684756864 -0.0896113120
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H2O -0.1067167252 -0.0661534923
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H2O2 -0.2043054457 -0.1229086249
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H2S -0.3540431607 -0.0453383842
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H3COH -0.1768437028 -0.0983067067
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H3CSH -0.4263637821 -0.0794433089
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HCN -0.1462686680 -0.0677303702
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HCO -0.1630027055 -0.0838621283
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HCl -0.3774160940 -0.0597949312
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HF -0.1244695758 -0.0839343737
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HOCl -0.4778474503 -0.1191174411
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Li -0.0318454142 -0.0318454142
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Li2 -0.0643723698 -0.0643723698
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LiF -0.1572266491 -0.1276083855
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LiF -0.1572266491 -0.1167987935
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LiH -0.0353611396 -0.0353611396
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N -0.0623457321 -0.0258308960
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N2 -0.1586700147 -0.0911472889
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N2H4 -0.1745072025 -0.1080684279
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NH -0.0731075734 -0.0382103764
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NH2 -0.0824285826 -0.0486040045
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NH3 -0.0901902394 -0.0572180231
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NO -0.1743177099 -0.1080944944
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Na -0.2639030394 -0.2425096682
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Na2 -0.5280585959 -0.4852331031
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NaCl -0.6450010959 -0.3125646411
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O -0.0875538843 -0.0532912239
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O2 -0.1904575335 -0.1257327374
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OH -0.0979824163 -0.0650116899
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P -0.3161047916 -0.0187694807
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P2 -0.6555656358 -0.0623096806
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PH2 -0.3280651835 -0.0320186973
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PH3 -0.3325322133 -0.0370250027
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S -0.3421827385 -0.0372489868
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S2 -0.6990817187 -0.0909995086
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SO -0.4453029862 -0.1094720831
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SO2 -0.5522375300 -0.1857071241
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Si -0.3008543507 -0.0110516771
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Si2 -0.6102306083 -0.0319612048
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Si2H6 -0.6319233510 -0.0559685019
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SiH2_1A1 -0.3097315922 -0.0206615293
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SiH2_3B1 -0.3075640871 -0.0186005082
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SiH3 -0.3124534206 -0.0240028762
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SiH4 -0.3162563540 -0.0283827202
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SiO -0.4069844592 -0.0856282403
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N -0.0623457321 -0.0202876832
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N2 -0.1586700147 -0.0784429887
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N2H4 -0.1745072025 -0.0950612790
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NH -0.0731075734 -0.0322196438
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NH2 -0.0824285826 -0.0423164076
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NH3 -0.0901902394 -0.0505399718
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NO -0.1743177099 -0.0934132184
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Na -0.2639030394 -0.2359599037
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Na2 -0.5280585959 -0.4720578896
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NaCl -0.6450010959 -0.2995748174
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O -0.0875538843 -0.0456715876
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O2 -0.1904575335 -0.1084892767
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OH -0.0979824163 -0.0569610693
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P -0.3161047916 -0.0141211802
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P2 -0.6555656358 -0.0534854684
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PH2 -0.3280651835 -0.0277206946
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PH3 -0.3325322133 -0.0328347930
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S -0.3421827385 -0.0318861549
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S2 -0.6990817187 -0.0799918716
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SO -0.4453029862 -0.0951906955
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SO2 -0.5522375300 -0.1629624930
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Si -0.3008543507 -0.0076854003
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Si2 -0.6102306083 -0.0250911188
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Si2H6 -0.6319233510 -0.0497254693
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SiH2_1A1 -0.3097315922 -0.0176291740
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SiH2_3B1 -0.3075640871 -0.0153832428
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SiH3 -0.3124534206 -0.0208577756
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SiH4 -0.3162563540 -0.0252934030
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SiO -0.4069844592 -0.0734567575
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@ -125,10 +125,10 @@ V5Z & - & 144.3 & - & 145.1
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%\hline
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& CIPSI & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-val}}$ & CIPSI+PBE$_{\text{HF}}$ & CIPSI+PBE${_\text{HF-val}}$ \\
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\hline
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V2Z & 200.9 & 216.3 & 218.2 & 222.3 & 225.8 \\
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V3Z & 217.1 & 223.1 & 225.8 & 224.6 & 229.5 \\
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V4Z & 223.5 & 227.9 & 228.8 & 227.7 & 230.3 \\
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V5Z & 225.7 & 227.9 & 228.4 & 227.7 & 229.7 \\
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V2Z & 200.9 & 216.3 & 218.2 & 222.3 & 224.8 \\
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V3Z & 217.1 & 223.1 & 225.8 & 224.6 & 226.7 \\
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V4Z & 223.5 & 227.9 & 228.8 & 227.7 & 228.3 \\
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V5Z & 225.7 & 227.9 & 228.4 & 227.7 & 228.3 \\
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%\hline
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& \multicolumn{5}{c}{Estimated exact} \\
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& \multicolumn{5}{c}{ 227.6} \\
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@ -165,9 +165,9 @@ V5Z & & &
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%\hline
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& CIPSI & CIPSI+LDA$_{\text{HF}}$ & CIPSI+LDA${_\text{HF-val}}$ & CIPSI+PBE$_{\text{HF}}$ & CIPSI+PBE${_\text{HF-val}}$ \\
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\hline
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V2Z & 105.3 & 111.8 & 112.5 & 115.0 & 117.3 \\
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V3Z & 114.6 & 117.2 & 118.5 & 118.4 & 120.5 \\
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V4Z & 118.0 & 120.0 & 120.2 & 120.2 & 121.2 \\
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V2Z & 105.3 & 111.8 & 112.5 & 115.0 & 116.1 \\
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V3Z & 114.6 & 117.2 & 118.5 & 118.4 & 119.4 \\
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V4Z & 118.0 & 120.0 & 120.2 & 120.2 & 120.5 \\
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V5Z & & & & & \\
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%\hline
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& \multicolumn{5}{c}{Estimated exact} \\
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