From 816e4e6ec1411eef9c80b9967897a4b24f3f3263 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sat, 4 Dec 2021 16:19:35 +0100 Subject: [PATCH] Fix QUEST#6 experimental --- ...inobenzonitrile_Exp._Litt..dat => aminobenzonitrile_exp.dat} | 2 +- static/data/abs/{aniline_Exp._Litt..dat => aniline_exp.dat} | 2 +- static/data/abs/{azulene_Exp._Litt..dat => azulene_exp.dat} | 2 +- ...enzothiadiazole_Exp._Litt..dat => benzothiadiazole_exp..dat} | 2 +- ...nitrile_Exp._Litt..dat => dimethylaminobenzonitrile_exp.dat} | 2 +- .../{dimethylaniline_Exp._Litt..dat => dimethylaniline_exp.dat} | 2 +- .../abs/{nitrobenzene_Exp._Litt..dat => nitrobenzene_exp.dat} | 2 +- ...ethylaniline_Exp._Litt..dat => nitrodimethylaniline_exp.dat} | 2 +- ...ine_n-oxide_Exp._Litt..dat => nitropyridine_n-oxide_exp.dat} | 2 +- .../abs/{phthalazine_Exp._Litt..dat => phthalazine_exp.dat} | 2 +- .../abs/{quinoxaline_Exp._Litt..dat => quinoxaline_exp.dat} | 2 +- 11 files changed, 11 insertions(+), 11 deletions(-) rename static/data/abs/{aminobenzonitrile_Exp._Litt..dat => aminobenzonitrile_exp.dat} (95%) rename static/data/abs/{aniline_Exp._Litt..dat => aniline_exp.dat} (95%) rename static/data/abs/{azulene_Exp._Litt..dat => azulene_exp.dat} (96%) rename static/data/abs/{benzothiadiazole_Exp._Litt..dat => benzothiadiazole_exp..dat} (95%) rename static/data/abs/{dimethylaminobenzonitrile_Exp._Litt..dat => dimethylaminobenzonitrile_exp.dat} (95%) rename static/data/abs/{dimethylaniline_Exp._Litt..dat => dimethylaniline_exp.dat} (96%) rename static/data/abs/{nitrobenzene_Exp._Litt..dat => nitrobenzene_exp.dat} (95%) rename static/data/abs/{nitrodimethylaniline_Exp._Litt..dat => nitrodimethylaniline_exp.dat} (95%) rename static/data/abs/{nitropyridine_n-oxide_Exp._Litt..dat => nitropyridine_n-oxide_exp.dat} (95%) rename static/data/abs/{phthalazine_Exp._Litt..dat => phthalazine_exp.dat} (96%) rename static/data/abs/{quinoxaline_Exp._Litt..dat => quinoxaline_exp.dat} (96%) diff --git a/static/data/abs/aminobenzonitrile_Exp._Litt..dat b/static/data/abs/aminobenzonitrile_exp.dat similarity index 95% rename from static/data/abs/aminobenzonitrile_Exp._Litt..dat rename to static/data/abs/aminobenzonitrile_exp.dat index 5fe928fa..add74a1a 100644 --- a/static/data/abs/aminobenzonitrile_Exp._Litt..dat +++ b/static/data/abs/aminobenzonitrile_exp.dat @@ -1,7 +1,7 @@ # Molecule : Aminobenzonitrile # Comment : # code : -# method : Exp.,Litt. +# method : Experimental,CBS # geom : CC3,cc-pVTZ # set : QUEST#6,0 diff --git a/static/data/abs/aniline_Exp._Litt..dat b/static/data/abs/aniline_exp.dat similarity index 95% rename from static/data/abs/aniline_Exp._Litt..dat rename to static/data/abs/aniline_exp.dat index ceeff2d3..786d3944 100644 --- a/static/data/abs/aniline_Exp._Litt..dat +++ b/static/data/abs/aniline_exp.dat @@ -1,7 +1,7 @@ # Molecule : Aniline # Comment : # code : -# method : Exp.,Litt. +# method : Experimental,CBS # geom : CC3,cc-pVTZ # set : QUEST#6,0 diff --git a/static/data/abs/azulene_Exp._Litt..dat b/static/data/abs/azulene_exp.dat similarity index 96% rename from static/data/abs/azulene_Exp._Litt..dat rename to static/data/abs/azulene_exp.dat index 34c086ec..2c5c1de5 100644 --- a/static/data/abs/azulene_Exp._Litt..dat +++ b/static/data/abs/azulene_exp.dat @@ -1,7 +1,7 @@ # Molecule : Azulene # Comment : # code : -# method : Exp.,Litt. +# method : Experimental,CBS # geom : CC3,cc-pVTZ # set : QUEST#6,0 diff --git a/static/data/abs/benzothiadiazole_Exp._Litt..dat b/static/data/abs/benzothiadiazole_exp..dat similarity index 95% rename from static/data/abs/benzothiadiazole_Exp._Litt..dat rename to static/data/abs/benzothiadiazole_exp..dat index c70b0ce0..c33e53d5 100644 --- a/static/data/abs/benzothiadiazole_Exp._Litt..dat +++ b/static/data/abs/benzothiadiazole_exp..dat @@ -1,7 +1,7 @@ # Molecule : Benzothiadiazole # Comment : # code : -# method : Exp.,Litt. +# method : Experimental,CBS # geom : CC3,cc-pVTZ # set : QUEST#6,0 diff --git a/static/data/abs/dimethylaminobenzonitrile_Exp._Litt..dat b/static/data/abs/dimethylaminobenzonitrile_exp.dat similarity index 95% rename from static/data/abs/dimethylaminobenzonitrile_Exp._Litt..dat rename to static/data/abs/dimethylaminobenzonitrile_exp.dat index 3fa79faa..b31c8efc 100644 --- a/static/data/abs/dimethylaminobenzonitrile_Exp._Litt..dat +++ b/static/data/abs/dimethylaminobenzonitrile_exp.dat @@ -1,7 +1,7 @@ # Molecule : Dimethylaminobenzonitrile # Comment : # code : -# method : Exp.,Litt. +# method : Experimental,CBS # geom : CCSD(T),cc-pVTZ # set : QUEST#6,0 diff --git a/static/data/abs/dimethylaniline_Exp._Litt..dat b/static/data/abs/dimethylaniline_exp.dat similarity index 96% rename from static/data/abs/dimethylaniline_Exp._Litt..dat rename to static/data/abs/dimethylaniline_exp.dat index a64472f5..98ffaae0 100644 --- a/static/data/abs/dimethylaniline_Exp._Litt..dat +++ b/static/data/abs/dimethylaniline_exp.dat @@ -1,7 +1,7 @@ # Molecule : Dimethylaniline # Comment : # code : -# method : Exp.,Litt. +# method : Experimental,CBS # geom : CCSD(T),cc-pVTZ # set : QUEST#6,0 diff --git a/static/data/abs/nitrobenzene_Exp._Litt..dat b/static/data/abs/nitrobenzene_exp.dat similarity index 95% rename from static/data/abs/nitrobenzene_Exp._Litt..dat rename to static/data/abs/nitrobenzene_exp.dat index e333d4d4..5b8a0878 100644 --- a/static/data/abs/nitrobenzene_Exp._Litt..dat +++ b/static/data/abs/nitrobenzene_exp.dat @@ -1,7 +1,7 @@ # Molecule : Nitrobenzene # Comment : # code : -# method : Exp.,Litt. +# method : Experimental,CBS # geom : CC3,cc-pVTZ # set : QUEST#6,0 diff --git a/static/data/abs/nitrodimethylaniline_Exp._Litt..dat b/static/data/abs/nitrodimethylaniline_exp.dat similarity index 95% rename from static/data/abs/nitrodimethylaniline_Exp._Litt..dat rename to static/data/abs/nitrodimethylaniline_exp.dat index fddb4cd4..6bfd35bf 100644 --- a/static/data/abs/nitrodimethylaniline_Exp._Litt..dat +++ b/static/data/abs/nitrodimethylaniline_exp.dat @@ -1,7 +1,7 @@ # Molecule : Nitrodimethylaniline # Comment : # code : -# method : Exp.,Litt. +# method : Experimental,CBS # geom : CCSD(T),cc-pVTZ # set : QUEST#6,0 diff --git a/static/data/abs/nitropyridine_n-oxide_Exp._Litt..dat b/static/data/abs/nitropyridine_n-oxide_exp.dat similarity index 95% rename from static/data/abs/nitropyridine_n-oxide_Exp._Litt..dat rename to static/data/abs/nitropyridine_n-oxide_exp.dat index a4442e98..b3b9fd19 100644 --- a/static/data/abs/nitropyridine_n-oxide_Exp._Litt..dat +++ b/static/data/abs/nitropyridine_n-oxide_exp.dat @@ -1,7 +1,7 @@ # Molecule : Nitropyridine N-Oxide # Comment : # code : -# method : Exp.,Litt. +# method : Experimental,CBS # geom : CC3,cc-pVTZ # set : QUEST#6,0 diff --git a/static/data/abs/phthalazine_Exp._Litt..dat b/static/data/abs/phthalazine_exp.dat similarity index 96% rename from static/data/abs/phthalazine_Exp._Litt..dat rename to static/data/abs/phthalazine_exp.dat index 30ef582f..5e0cb806 100644 --- a/static/data/abs/phthalazine_Exp._Litt..dat +++ b/static/data/abs/phthalazine_exp.dat @@ -1,7 +1,7 @@ # Molecule : Phthalazine # Comment : # code : -# method : Exp.,Litt. +# method : Experimental,CBS # geom : CC3,cc-pVTZ # set : QUEST#6,0 diff --git a/static/data/abs/quinoxaline_Exp._Litt..dat b/static/data/abs/quinoxaline_exp.dat similarity index 96% rename from static/data/abs/quinoxaline_Exp._Litt..dat rename to static/data/abs/quinoxaline_exp.dat index b1b171e3..7f635122 100644 --- a/static/data/abs/quinoxaline_Exp._Litt..dat +++ b/static/data/abs/quinoxaline_exp.dat @@ -1,7 +1,7 @@ # Molecule : Quinoxaline # Comment : # code : -# method : Exp.,Litt. +# method : Experimental,CBS # geom : CC3,cc-pVTZ # set : QUEST#6,0