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WIP Fix incorrect equations in Minnesota DB #5

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WIP Fix incorrect equations in Minnesota DB #5

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24 changes: 12 additions & 12 deletions Databases/Minnesota/DatasetEval.csv
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -19,8 +19,8 @@
4pIsoE4_2,-1,02_Br1_4pIsoE4,1,03_Br2_4pIsoE4,-0.0100396
4pIsoE4_3,-1,04_Ge1_4pIsoE4,1,05_Ge2_4pIsoE4,0.0392026
4pIsoE4_4,-1,06_Se1_4pIsoE4,1,07_Se2_4pIsoE4,0.0331469
ABDE13_01,-1,CH3_ABDE13,-1,CH2CH_ABDE13,1,C3H6_ABDE13,0.17083420317477518
ABDE13_02,-1,CH3_ABDE13,-1,HCOO_ABDE13,1,mf_ABDE13,0.15457945623090663
ABDE13_01,1,CH3_ABDE13,1,CH2CH_ABDE13,-1,C3H6_ABDE13,0.17083420317477518
ABDE13_02,1,CH3_ABDE13,1,HCOO_ABDE13,-1,mf_ABDE13,0.15457945623090663
ABDE13_03,-1,butane_ABDE13,1,R3_CH3CH2CH2_ABDE13,1,CH3_ABDE13,0.15330457411766205
ABDE13_04,-1,butane_ABDE13,2,R4_CH3CH2_ABDE13,0.15043608936286174
ABDE13_05,-1,hexene_ABDE13,1,CHCHCH2CH3_ABDE13,1,R4_CH3CH2_ABDE13,0.16637211577841912
Expand Down Expand Up @@ -180,8 +180,8 @@ MR-TM-BE13_7,-1,21_NiCH2+_MR-TM-BE13,1,19_Ni+_MR-TM-BE13,1,03_CH2_MR-TM-BE13,0.1
MR-TM-BE13_8,-1,17_FeCO5_MR-TM-BE13,1,15_Fe_MR-TM-BE13,5,04_CO_MR-TM-BE13,0.234897
MR-TM-BE13_9,-1,31_VS_MR-TM-BE13,1,28_V_MR-TM-BE13,1,24_S_MR-TM-BE13,0.170356
MR-TMD_BE3_1,-1,02_Cr2_MR-TMD-BE3,2,01_Cr_MR-TMD-BE3,0.0574
MR-TMD_BE3_2,-1,04_Fe2_MR-TMD-BE3,2,03_Fe_MR-TMD-BE3,0.10231
MR-TMD_BE3_3,-1,06_V2_MR-TMD-BE3,2,05_V_MR-TMD-BE3,0.0423739
MR-TMD_BE3_2,-1,04_Fe2_MR-TMD-BE3,2,03_Fe_MR-TMD-BE3,0.0423739
MR-TMD_BE3_3,-1,06_V2_MR-TMD-BE3,2,05_V_MR-TMD-BE3,0.10231
NCCE23_1,-1,44_NH3-NH3_NCCE30,2,45_NH3_NCCE30,0.00502
NCCE23_14,-1,26_H2S-H2S_NCCE30,2,28_H2S_NCCE30,0.00265
NCCE23_15,-1,36_HCl-HCl_NCCE30,2,37_HCl_NCCE30,0.0032
Expand Down Expand Up @@ -350,13 +350,13 @@ SR-MGN-BE107_2,-1,046_CH3COCH3_SR-MGN-BE107,3,160_C_SR-MGN-BE107,1,180_O_SR-MGN-
SR-MGN-BE107_20,-1,102_iPr-CH3_SR-MGN-BE107,1,016_C3H8_SR-MGN-BE107,1,038_CH2_1A1_SR-MGN-BE107,0.1513923
SR-MGN-BE107_21,-1,011_C2H6O_SR-MGN-BE107,1,054_CH3_2App2_SR-MGN-BE107,1,037_CH2OH_SR-MGN-BE107,0.155201
SR-MGN-BE107_22,-1,103_iPr-OCH3_SR-MGN-BE107,1,056_CH3_3_C_SR-MGN-BE107,1,086_OH_SR-MGN-BE107,0.1458306
SR-MGN-BE107_23,-1,065_Et-H_SR-MGN-BE107,1,036_CH2CH2_SR-MGN-BE107,2,110_H_SR-MGN-BE107,0.1735752
SR-MGN-BE107_23,-1,065_Et-H_SR-MGN-BE107,1,007_C2H5_SR-MGN-BE107,1,110_H_SR-MGN-BE107,0.1735752
SR-MGN-BE107_24,-1,064_Et-CH3_SR-MGN-BE107,1,007_C2H5_SR-MGN-BE107,1,054_CH3_2App2_SR-MGN-BE107,0.1528106
SR-MGN-BE107_25,-1,066_Et-OCH3_SR-MGN-BE107,1,051_CH3OCH3_SR-MGN-BE107,1,038_CH2_1A1_SR-MGN-BE107,0.1518066
SR-MGN-BE107_26,-1,067_Et-OH_SR-MGN-BE107,1,041_CH3CH3_SR-MGN-BE107,1,180_O_SR-MGN-BE107,0.1598224
SR-MGN-BE107_27,-1,105_tBu-H_SR-MGN-BE107,2,054_CH3_2App2_SR-MGN-BE107,1,036_CH2CH2_SR-MGN-BE107,0.1655116
SR-MGN-BE107_28,-1,104_tBu-CH3_SR-MGN-BE107,1,042_CH3CHCH2_SR-MGN-BE107,2,054_CH3_2App2_SR-MGN-BE107,0.1492728
SR-MGN-BE107_29,-1,106_tBu-OCH3_SR-MGN-BE107,1,045_CH3CO_SR-MGN-BE107,3,054_CH3_2App2_SR-MGN-BE107,0.1422609
SR-MGN-BE107_25,-1,066_Et-OCH3_SR-MGN-BE107,1,007_C2H5_SR-MGN-BE107,1,281_OCH3_SR-MGN-BE107,0.1518066
SR-MGN-BE107_26,-1,067_Et-OH_SR-MGN-BE107,1,007_C2H5_SR-MGN-BE107,1,086_OH_SR-MGN-BE107,0.1598224
SR-MGN-BE107_27,-1,105_tBu-H_SR-MGN-BE107,1,056_CH3_3_C_SR-MGN-BE107,1,110_H_SR-MGN-BE107,0.1655116
SR-MGN-BE107_28,-1,104_tBu-CH3_SR-MGN-BE107,1,056_CH3_3_C_SR-MGN-BE107,1,054_CH3_2App2_SR-MGN-BE107,0.1492728
SR-MGN-BE107_29,-1,106_tBu-OCH3_SR-MGN-BE107,1,056_CH3_3_C_SR-MGN-BE107,1,281_OCH3_SR-MGN-BE107,0.1422609
SR-MGN-BE107_3,-1,035_CH2CH_SR-MGN-BE107,2,160_C_SR-MGN-BE107,3,110_H_SR-MGN-BE107,0.7106034
SR-MGN-BE107_30,-1,107_tBu-OH_SR-MGN-BE107,1,056_CH3_3_C_SR-MGN-BE107,1,086_OH_SR-MGN-BE107,0.1832962
SR-MGN-BE107_31,-1,082_NH_SR-MGN-BE107,1,170_N_SR-MGN-BE107,1,110_H_SR-MGN-BE107,0.1324284
Expand Down Expand Up @@ -440,8 +440,8 @@ SR-TM-BE17_11,-1,20_CuH2O+_SR-TM-BE17,1,16_Cu+_SR-TM-BE17,1,27_H2O_SR-TM-BE17,0.
SR-TM-BE17_12,-1,24_FeH_SR-TM-BE17,1,25_Fe_def2_SR-TM-BE17,1,26_H_SR-TM-BE17,0.0588039
SR-TM-BE17_13,-1,34_VCO+_SR-TM-BE17,1,33_V+_SR-TM-BE17,1,07_CO_SR-TM-BE17,0.0449395
SR-TM-BE17_14,-1,36_Zr2_SR-TM-BE17,2,35_Zr_SR-TM-BE17,0.112827
SR-TM-BE17_15,-1,31_Pd_PH3_2-C6H8_SR-TM-BE17,1,32_Pd_PH3_2_SR-TM-BE17,2,05_C6H8_SR-TM-BE17,0.0258163
SR-TM-BE17_16,-1,30_Pd_PH3_2-C10H12_b_SR-TM-BE17,1,32_Pd_PH3_2_SR-TM-BE17,2,04_C10H12_SR-TM-BE17,0.0275693
SR-TM-BE17_15,-1,31_Pd_PH3_2-C6H8_SR-TM-BE17,1,32_Pd_PH3_2_SR-TM-BE17,1,05_C6H8_SR-TM-BE17,0.0258163
SR-TM-BE17_16,-1,30_Pd_PH3_2-C10H12_b_SR-TM-BE17,1,32_Pd_PH3_2_SR-TM-BE17,1,04_C10H12_SR-TM-BE17,0.0275693
SR-TM-BE17_17,-1,22_FeCl_SR-TM-BE17,1,25_Fe_def2_SR-TM-BE17,1,08_Cl_SR-TM-BE17,0.1250977
SR-TM-BE17_2,-1,29_MnF2_SR-TM-BE17,1,28_Mn_SR-TM-BE17,2,21_F_SR-TM-BE17,0.37013
SR-TM-BE17_3,-1,23_FeCl2_SR-TM-BE17,1,25_Fe_def2_SR-TM-BE17,2,08_Cl_SR-TM-BE17,0.3032465
Expand Down
4 changes: 2 additions & 2 deletions Geometries/19_o_SR-MGM-BE9.xyz
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Original file line number Diff line number Diff line change
@@ -1,3 +1,3 @@
2
1
0 3
O 0.0 0.0 0.0
O 0.0 0.0 0.0
7 changes: 7 additions & 0 deletions Geometries/281_OCH3_SR-MGN-BE107.xyz
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Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
5
0 2
O -0.0717954037 0.7904851464 0.
C 0.070527331 -0.5706524031 0.
H -0.9643070065 -0.9734523539 0.
H 0.557753125 -0.9632571993 0.9088020881
H 0.557753125 -0.9632571993 -0.9088020881
2 changes: 1 addition & 1 deletion Geometries/36_HCl-HCl_NCCE30.xyz
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
6
4
0 1
17 1.860824 -0.065411 -0.000068
1 1.753941 1.210981 0.000341
Expand Down
2 changes: 1 addition & 1 deletion Geometries/46_Ne_NCCE30.xyz
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Original file line number Diff line number Diff line change
@@ -1,3 +1,3 @@
2
1
0 1
Ne 0.0 0.0 0.0
2 changes: 1 addition & 1 deletion Geometries/CH3OCO_ABDE13.xyz
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
6
7
0, 2
C -0.657339 0.161134 -0.000029
O -0.703403 1.347083 -0.000130
Expand Down