Push Version to 0.7.1

- Added a Database for the isodens mode - Better config handling - Bugfixes Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
grimme-lab · Mar 16, 2022 · 2e43dee · 2e43dee
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diff --git a/DATABASE-ISODENS/2methylpyridine.cosmo b/DATABASE-ISODENS/2methylpyridine.cosmo
diff --git a/DATABASE-ISODENS/4methyl2pentanone.cosmo b/DATABASE-ISODENS/4methyl2pentanone.cosmo
diff --git a/DATABASE-ISODENS/aceticacid.cosmo b/DATABASE-ISODENS/aceticacid.cosmo
diff --git a/DATABASE-ISODENS/acetonitrile.cosmo b/DATABASE-ISODENS/acetonitrile.cosmo
diff --git a/DATABASE-ISODENS/acetophenone.cosmo b/DATABASE-ISODENS/acetophenone.cosmo
diff --git a/DATABASE-ISODENS/aniline.cosmo b/DATABASE-ISODENS/aniline.cosmo
diff --git a/DATABASE-ISODENS/anisole.cosmo b/DATABASE-ISODENS/anisole.cosmo
diff --git a/DATABASE-ISODENS/benzene.cosmo b/DATABASE-ISODENS/benzene.cosmo
diff --git a/DATABASE-ISODENS/benzylalcohol.cosmo b/DATABASE-ISODENS/benzylalcohol.cosmo
diff --git a/DATABASE-ISODENS/bromobenzene.cosmo b/DATABASE-ISODENS/bromobenzene.cosmo
diff --git a/DATABASE-ISODENS/bromoethane.cosmo b/DATABASE-ISODENS/bromoethane.cosmo
diff --git a/DATABASE-ISODENS/bromoform.cosmo b/DATABASE-ISODENS/bromoform.cosmo
diff --git a/DATABASE-ISODENS/bromooctane.cosmo b/DATABASE-ISODENS/bromooctane.cosmo
diff --git a/DATABASE-ISODENS/butanol.cosmo b/DATABASE-ISODENS/butanol.cosmo
diff --git a/DATABASE-ISODENS/butanone.cosmo b/DATABASE-ISODENS/butanone.cosmo
diff --git a/DATABASE-ISODENS/butylacetate.cosmo b/DATABASE-ISODENS/butylacetate.cosmo
diff --git a/DATABASE-ISODENS/butylbenzene.cosmo b/DATABASE-ISODENS/butylbenzene.cosmo
diff --git a/DATABASE-ISODENS/carbondisulfide.cosmo b/DATABASE-ISODENS/carbondisulfide.cosmo
diff --git a/DATABASE-ISODENS/carbontet.cosmo b/DATABASE-ISODENS/carbontet.cosmo
diff --git a/DATABASE-ISODENS/chlorobenzene.cosmo b/DATABASE-ISODENS/chlorobenzene.cosmo
diff --git a/DATABASE-ISODENS/chloroform.cosmo b/DATABASE-ISODENS/chloroform.cosmo
diff --git a/DATABASE-ISODENS/chlorohexane.cosmo b/DATABASE-ISODENS/chlorohexane.cosmo
diff --git a/DATABASE-ISODENS/crs.param_h2o b/DATABASE-ISODENS/crs.param_h2o
@@ -0,0 +1,10 @@
+        0.75237759
+     1569.05036941
+        2.40000000
+     7770.19948675
+        0.00820080
+        0.96585454
+        0.14000000
+       -0.02425171
+       -6.82802568
+       -0.31260609
diff --git a/DATABASE-ISODENS/crs.param_ot b/DATABASE-ISODENS/crs.param_ot
@@ -0,0 +1,10 @@
+0.65232119
+1616.87786593
+2.40000000
+6299.58549086
+0.01363425
+6.56389588
+0.14000000
+-0.05984148
+-6.45233962
+-0.41831139
diff --git a/DATABASE-ISODENS/cyclohexane.cosmo b/DATABASE-ISODENS/cyclohexane.cosmo
diff --git a/DATABASE-ISODENS/cyclohexanone.cosmo b/DATABASE-ISODENS/cyclohexanone.cosmo
diff --git a/DATABASE-ISODENS/decalin.cosmo b/DATABASE-ISODENS/decalin.cosmo
diff --git a/DATABASE-ISODENS/decane.cosmo b/DATABASE-ISODENS/decane.cosmo
diff --git a/DATABASE-ISODENS/decanol.cosmo b/DATABASE-ISODENS/decanol.cosmo
diff --git a/DATABASE-ISODENS/dibromoethane.cosmo b/DATABASE-ISODENS/dibromoethane.cosmo
diff --git a/DATABASE-ISODENS/dibutylether.cosmo b/DATABASE-ISODENS/dibutylether.cosmo
diff --git a/DATABASE-ISODENS/dichloroethane.cosmo b/DATABASE-ISODENS/dichloroethane.cosmo
diff --git a/DATABASE-ISODENS/diethylether.cosmo b/DATABASE-ISODENS/diethylether.cosmo
diff --git a/DATABASE-ISODENS/diisopropylether.cosmo b/DATABASE-ISODENS/diisopropylether.cosmo
diff --git a/DATABASE-ISODENS/dimethylacetamide.cosmo b/DATABASE-ISODENS/dimethylacetamide.cosmo
diff --git a/DATABASE-ISODENS/dimethylformamide.cosmo b/DATABASE-ISODENS/dimethylformamide.cosmo
diff --git a/DATABASE-ISODENS/dimethylpyridine.cosmo b/DATABASE-ISODENS/dimethylpyridine.cosmo
diff --git a/DATABASE-ISODENS/dimethylsulfoxide.cosmo b/DATABASE-ISODENS/dimethylsulfoxide.cosmo
diff --git a/DATABASE-ISODENS/dodecane.cosmo b/DATABASE-ISODENS/dodecane.cosmo
diff --git a/DATABASE-ISODENS/ethanol.cosmo b/DATABASE-ISODENS/ethanol.cosmo
diff --git a/DATABASE-ISODENS/ethoxybenzene.cosmo b/DATABASE-ISODENS/ethoxybenzene.cosmo
diff --git a/DATABASE-ISODENS/ethylacetate.cosmo b/DATABASE-ISODENS/ethylacetate.cosmo
diff --git a/DATABASE-ISODENS/ethylbenzene.cosmo b/DATABASE-ISODENS/ethylbenzene.cosmo
diff --git a/DATABASE-ISODENS/fluorobenzene.cosmo b/DATABASE-ISODENS/fluorobenzene.cosmo
diff --git a/DATABASE-ISODENS/fluoroctane.cosmo b/DATABASE-ISODENS/fluoroctane.cosmo
diff --git a/DATABASE-ISODENS/heptane.cosmo b/DATABASE-ISODENS/heptane.cosmo
diff --git a/DATABASE-ISODENS/hexadecane.cosmo b/DATABASE-ISODENS/hexadecane.cosmo
diff --git a/DATABASE-ISODENS/hexadecyliodide.cosmo b/DATABASE-ISODENS/hexadecyliodide.cosmo
diff --git a/DATABASE-ISODENS/hexane.cosmo b/DATABASE-ISODENS/hexane.cosmo
diff --git a/DATABASE-ISODENS/hexanol.cosmo b/DATABASE-ISODENS/hexanol.cosmo
diff --git a/DATABASE-ISODENS/iodobenzene.cosmo b/DATABASE-ISODENS/iodobenzene.cosmo
diff --git a/DATABASE-ISODENS/isobutanol.cosmo b/DATABASE-ISODENS/isobutanol.cosmo
diff --git a/DATABASE-ISODENS/isooctane.cosmo b/DATABASE-ISODENS/isooctane.cosmo
diff --git a/DATABASE-ISODENS/isopropanol.cosmo b/DATABASE-ISODENS/isopropanol.cosmo
diff --git a/DATABASE-ISODENS/isopropylbenzene.cosmo b/DATABASE-ISODENS/isopropylbenzene.cosmo
diff --git a/DATABASE-ISODENS/isopropyltoluene.cosmo b/DATABASE-ISODENS/isopropyltoluene.cosmo
diff --git a/DATABASE-ISODENS/mcresol.cosmo b/DATABASE-ISODENS/mcresol.cosmo
diff --git a/DATABASE-ISODENS/mesitylene.cosmo b/DATABASE-ISODENS/mesitylene.cosmo
diff --git a/DATABASE-ISODENS/methoxyethanol.cosmo b/DATABASE-ISODENS/methoxyethanol.cosmo
diff --git a/DATABASE-ISODENS/methylenechloride.cosmo b/DATABASE-ISODENS/methylenechloride.cosmo
diff --git a/DATABASE-ISODENS/methylformamide.cosmo b/DATABASE-ISODENS/methylformamide.cosmo
diff --git a/DATABASE-ISODENS/nitrobenzene.cosmo b/DATABASE-ISODENS/nitrobenzene.cosmo
diff --git a/DATABASE-ISODENS/nitroethane.cosmo b/DATABASE-ISODENS/nitroethane.cosmo
diff --git a/DATABASE-ISODENS/nitromethane.cosmo b/DATABASE-ISODENS/nitromethane.cosmo
diff --git a/DATABASE-ISODENS/nonane.cosmo b/DATABASE-ISODENS/nonane.cosmo
diff --git a/DATABASE-ISODENS/nonanol.cosmo b/DATABASE-ISODENS/nonanol.cosmo
diff --git a/DATABASE-ISODENS/octane.cosmo b/DATABASE-ISODENS/octane.cosmo
diff --git a/DATABASE-ISODENS/octanol.cosmo b/DATABASE-ISODENS/octanol.cosmo
diff --git a/DATABASE-ISODENS/odichlorobenzene.cosmo b/DATABASE-ISODENS/odichlorobenzene.cosmo
diff --git a/DATABASE-ISODENS/onitrotoluene.cosmo b/DATABASE-ISODENS/onitrotoluene.cosmo
diff --git a/DATABASE-ISODENS/pentadecane.cosmo b/DATABASE-ISODENS/pentadecane.cosmo
diff --git a/DATABASE-ISODENS/pentane.cosmo b/DATABASE-ISODENS/pentane.cosmo
diff --git a/DATABASE-ISODENS/pentanol.cosmo b/DATABASE-ISODENS/pentanol.cosmo
diff --git a/DATABASE-ISODENS/perfluorobenzene.cosmo b/DATABASE-ISODENS/perfluorobenzene.cosmo
diff --git a/DATABASE-ISODENS/phenylether.cosmo b/DATABASE-ISODENS/phenylether.cosmo
diff --git a/DATABASE-ISODENS/propanol.cosmo b/DATABASE-ISODENS/propanol.cosmo
diff --git a/DATABASE-ISODENS/pyridine.cosmo b/DATABASE-ISODENS/pyridine.cosmo
diff --git a/DATABASE-ISODENS/secbutanol.cosmo b/DATABASE-ISODENS/secbutanol.cosmo
diff --git a/DATABASE-ISODENS/secbutylbenzene.cosmo b/DATABASE-ISODENS/secbutylbenzene.cosmo
diff --git a/DATABASE-ISODENS/smd_h2o b/DATABASE-ISODENS/smd_h2o
@@ -0,0 +1,41 @@
+#Zk - This are the default Parmeters for SMD/H2O
+H 	-13.18733390
+C 	-119.48375014
+N 	50.57638726
+O 	6.25417425
+F 	2.63441784
+Cl	-62.16023107
+Br	-75.58954433
+S 	-69.05719967
+#Zkk Matrix
+H	00.00	-7.83707465	00.00	00.00	00.00
+C	00.00	25.27331642	00.00	00.00	00.00
+O	00.00	1.46499687	00.00	-122.96830559	-88.33049717
+N	00.00	-4.64936863	00.00	00.00	00.00
+P	00.00	00.00	00.00	00.00	00.00
+#rzkk Matrix
+H  00.00  2.64718005  00.00  1.19095383  00.00  00.00  00.00  00.00  00.00  00.00
+C  1.36056545  1.76303004  1.96518612  2.28865158  0.85478096  3.89977495  2.49848253  2.29112775  1.99304899  2.81077743 
+N  00.00  1.86486036  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+O  00.00  1.22086769  1.20973503  1.39155848  00.00  1.89925717  00.00  00.00  00.00  00.00
+F  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+P  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+S  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+Cl  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+Br  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+I  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+#drzkk Matrix
+H  00.00  0.00322597  00.00  0.00322597  00.00  00.00  00.00  00.00  00.00  00.00
+C  0.00322597  0.00322597  0.00322597  0.00322597  0.00322597  0.00322597  0.00322597  0.00322597  0.00322597  0.00322597
+N  00.00  0.00322597  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+O  00.00  0.07958860  0.00322597  0.00322597  0.00322597  00.00  00.00  00.00  00.00  00.00
+F  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+P  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+S  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+Cl  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+Br  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+I  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+#NC3
+249.96722954
+1.11837224
+0.06487995
diff --git a/DATABASE-ISODENS/smd_ot b/DATABASE-ISODENS/smd_ot
@@ -0,0 +1,57 @@
+#Zk
+C	4.31304019
+O	4.49417957
+N	105.13572663
+Cl	-36.22797097
+Br	-48.61023955
+S	-36.57514582
+H	6.28233143
+#Zk2
+C	12.90469595
+O	-26.42461359
+#Zk3
+C	-15.16633299
+O	-89.57838450
+#Zkk Matrix
+H	00.00	-12.39475085	81.40064692	00.00
+C	00.00	-13.79473976	00.00	-72.39824456
+O	00.00	28.33486314	00.00	00.00
+N	00.00	00.00	00.00	00.00
+#Zkk2 Matrix
+O	00.00	-108.30214760	00.00
+C	00.00	00.00	196.21673301
+N	00.00	-28.44136230	00.00
+#Zkk3 Matrix
+O	-210.25484122	91.44041273
+N	00.00	00.00
+#rzkk Matrix
+H  00.00  2.68556665  00.00  1.16833543  00.00  00.00  00.00  00.00  00.00  00.00
+C  1.10240033  1.56040309  2.06885655  2.26370595  0.83133827  4.17517806  3.00113436  2.30019914  2.01550263  2.68238783 
+N  00.00  1.83227404  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+O  00.00  1.27796712  1.21203914  1.42445847  00.00  1.91752978  00.00  00.00  00.00  00.00
+F  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+P  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+S  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+Cl  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+Br  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+I  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+#drzkk Matrix
+H  00.00  0.00318338  00.00  0.00318338  00.00  00.00  00.00  00.00  00.00  00.00
+C  0.00318338  0.00318338  0.00318338  0.00318338  0.00318338  0.00318338  0.00318338  0.00318338  0.00318338  0.00318338
+N  00.00  0.00318338  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+O  00.00  0.07873176  0.00318338  0.00318338  0.00318338  00.00  00.00  00.00  00.00  00.00
+F  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+P  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+S  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+Cl  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+Br  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+I  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00  00.00
+#NC3
+00.00
+1.58994926
+0.03467094
+#Solvent
+0.26300147
+0.30149336
+-8.64461037
+6.58198268