plot exp

pierre-24 · Jun 4, 2024 · fcdff96 · fcdff96
1 parent f45dd20
commit fcdff96
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Showing 4 changed files with 38 additions and 6 deletions.
diff --git a/analyses/nitroxides/commons.py b/analyses/nitroxides/commons.py
@@ -4,16 +4,16 @@
 from scipy.spatial import distance_matrix
 
 # -- Electrolytes, from wB97X-D/6-311+G(d)
-G_NME4 = {'water': -214.096721, 'acetonitrile': -214.104109}
-G_BF4 = {'water': -424.654435, 'acetonitrile': -424.656267}
-RADII_NME4 = {'water': 2.108130614275878, 'acetonitrile': 2.098320849223868}
-RADII_BF4 = {'water': 1.151806660832909, 'acetonitrile': 1.1520489206428235}
-
+G_NME4 = {'water': -214.096721, 'acetonitrile': -214.104109} # Eh
+G_BF4 = {'water': -424.654435, 'acetonitrile': -424.656267}  # Eh
+RADII_NME4 = {'water': 2.108130614275878, 'acetonitrile': 2.098320849223868}  # angstrom
+RADII_BF4 = {'water': 1.151806660832909, 'acetonitrile': 1.1520489206428235}  # angstrom
 
 # -- CST
 
 C_NITROXIDE = 1e-3 # mol L-1
 EPSILON_R = {'water': 80, 'acetonitrile': 35}
+E_SHE = {'water': 4.28, 'acetonitrile': 4.52}  # volt
 
 # -- Debye-Huckel theory
 

diff --git a/analyses/pot_exp_acetonitrile.pos b/analyses/pot_exp_acetonitrile.pos
@@ -0,0 +1,19 @@
+,label,x,y
+0,2,0.4680935077159968,0.8594418754324777
+1,3,0.6439545960905232,0.9210409552501769
+2,6,0.6036618186165716,0.8831986615267781
+3,12,1.0550136279645264,1.0439350103237066
+4,15,0.6913589245753096,0.9689001824640407
+5,58,0.6801081513917642,1.0669201314255197
+6,59,0.6169599394688117,1.1196364265892487
+7,23,0.7327546768346744,1.0489587543163594
+8,24,0.6997123735820899,1.0874421903982037
+9,25,0.6198603364371229,0.9866235026213223
+10,26,0.6612309560168483,1.0396392139706785
+11,27,0.7295318298715,1.0224152622354148
+12,33,0.7587245534809859,1.1324619587319071
+13,60,0.7319340873284088,1.108044942792472
+14,36,0.6294585922569756,1.0136200239602362
+15,51,0.5578921008197629,1.0978687639014926
+16,54,0.8277120644383962,1.1006498045499185
+17,55,0.9003717940513294,1.174913327540382
diff --git a/analyses/pot_exp_water.pos b/analyses/pot_exp_water.pos
@@ -0,0 +1,13 @@
+,label,x,y
+0,2,0.7949327362078152,0.7376816053671381
+1,3,0.8898290033605948,0.7952384213698037
+2,4,0.8380103476415318,0.8239135472829964
+3,6,0.9085014996557057,0.8194968402375304
+4,11,0.9874868767730546,0.8977130186435169
+5,12,1.0202732112554556,0.9096094338356219
+6,13,0.8552511446851506,0.7849584387222813
+7,15,0.9678577839521213,0.8606063310498585
+8,18,0.8715024756939583,0.8228390387477847
+9,56,0.9078762625552546,0.8736811364414723
+10,57,0.7905139321632375,0.8438830125519429
+11,58,1.0203076221477898,0.9647924240975598
diff --git a/data/Data_pot_ox_exp.csv b/data/Data_pot_ox_exp.csv
@@ -1,4 +1,4 @@
-Compound,water,acetonitrile
+compound,E_ox_exp_water,E_ox_exp_acetonitrile
 2,740,850
 3,805,924
 4,817,1063