diff --git a/static/data/abs/acetaldehyde_TBE(FC).dat b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat similarity index 94% rename from static/data/abs/acetaldehyde_TBE(FC).dat rename to static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat index 22731459..257d0555 100644 --- a/static/data/abs/acetaldehyde_TBE(FC).dat +++ b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat @@ -1,7 +1,7 @@ # Molecule : Acetaldehyde # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/acetaldehyde_TBE.dat b/static/data/abs/acetaldehyde_TBE_cbs.dat similarity index 100% rename from static/data/abs/acetaldehyde_TBE.dat rename to static/data/abs/acetaldehyde_TBE_cbs.dat diff --git a/static/data/abs/acetylene_TBE(FC).dat b/static/data/abs/acetylene_TBE(FC)_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/acetylene_TBE(FC).dat rename to static/data/abs/acetylene_TBE(FC)_aug-cc-pVTZ.dat index 5b2a4e05..5a1bddf2 100644 --- a/static/data/abs/acetylene_TBE(FC).dat +++ b/static/data/abs/acetylene_TBE(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/acetylene_TBE.dat b/static/data/abs/acetylene_TBE_cbs.dat similarity index 100% rename from static/data/abs/acetylene_TBE.dat rename to static/data/abs/acetylene_TBE_cbs.dat diff --git a/static/data/abs/ammonia_TBE(FC).dat b/static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/ammonia_TBE(FC).dat rename to static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat index 9148107f..cf49b187 100644 --- a/static/data/abs/ammonia_TBE(FC).dat +++ b/static/data/abs/ammonia_TBE(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ammonia_TBE.dat b/static/data/abs/ammonia_TBE_cbs.dat similarity index 100% rename from static/data/abs/ammonia_TBE.dat rename to static/data/abs/ammonia_TBE_cbs.dat diff --git a/static/data/abs/carbon_monoxyde_TBE(FC).dat b/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/carbon_monoxyde_TBE(FC).dat rename to static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat index e5a75ab6..841f1914 100644 --- a/static/data/abs/carbon_monoxyde_TBE(FC).dat +++ b/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxyde # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/carbon_monoxyde_TBE.dat b/static/data/abs/carbon_monoxyde_TBE_cbs.dat similarity index 100% rename from static/data/abs/carbon_monoxyde_TBE.dat rename to static/data/abs/carbon_monoxyde_TBE_cbs.dat diff --git a/static/data/abs/cyclopropene_TBE(FC).dat b/static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/cyclopropene_TBE(FC).dat rename to static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat index 976265ef..42e7ebb7 100644 --- a/static/data/abs/cyclopropene_TBE(FC).dat +++ b/static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropene # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/cyclopropene_TBE.dat b/static/data/abs/cyclopropene_TBE_cbs.dat similarity index 100% rename from static/data/abs/cyclopropene_TBE.dat rename to static/data/abs/cyclopropene_TBE_cbs.dat diff --git a/static/data/abs/diazomethane_TBE(FC).dat b/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/diazomethane_TBE(FC).dat rename to static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat index d21cebc9..52a285eb 100644 --- a/static/data/abs/diazomethane_TBE(FC).dat +++ b/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/diazomethane_TBE.dat b/static/data/abs/diazomethane_TBE_cbs.dat similarity index 100% rename from static/data/abs/diazomethane_TBE.dat rename to static/data/abs/diazomethane_TBE_cbs.dat diff --git a/static/data/abs/dinitrogen_TBE(FC).dat b/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/dinitrogen_TBE(FC).dat rename to static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat index 2980c2f6..4f3bb905 100644 --- a/static/data/abs/dinitrogen_TBE(FC).dat +++ b/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/dinitrogen_TBE.dat b/static/data/abs/dinitrogen_TBE_cbs.dat similarity index 100% rename from static/data/abs/dinitrogen_TBE.dat rename to static/data/abs/dinitrogen_TBE_cbs.dat diff --git a/static/data/abs/ethylene_TBE(FC).dat b/static/data/abs/ethylene_TBE(FC)_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/ethylene_TBE(FC).dat rename to static/data/abs/ethylene_TBE(FC)_aug-cc-pVTZ.dat index 7e464953..991bac0f 100644 --- a/static/data/abs/ethylene_TBE(FC).dat +++ b/static/data/abs/ethylene_TBE(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ethylene_TBE.dat b/static/data/abs/ethylene_TBE_cbs.dat similarity index 100% rename from static/data/abs/ethylene_TBE.dat rename to static/data/abs/ethylene_TBE_cbs.dat diff --git a/static/data/abs/formaldehyde_TBE(FC).dat b/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/formaldehyde_TBE(FC).dat rename to static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat index ce317714..6e5e915d 100644 --- a/static/data/abs/formaldehyde_TBE(FC).dat +++ b/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/formaldehyde_TBE.dat b/static/data/abs/formaldehyde_TBE_cbs.dat similarity index 100% rename from static/data/abs/formaldehyde_TBE.dat rename to static/data/abs/formaldehyde_TBE_cbs.dat diff --git a/static/data/abs/formamide_TBE(FC).dat b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/formamide_TBE(FC).dat rename to static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat index 5091f1a6..add03224 100644 --- a/static/data/abs/formamide_TBE(FC).dat +++ b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Formamide # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/formamide_TBE.dat b/static/data/abs/formamide_TBE_cbs.dat similarity index 100% rename from static/data/abs/formamide_TBE.dat rename to static/data/abs/formamide_TBE_cbs.dat diff --git a/static/data/abs/hydrogen_chloride_TBE(FC).dat b/static/data/abs/hydrogen_chloride_TBE(FC)_aug-cc-pVTZ.dat similarity index 93% rename from static/data/abs/hydrogen_chloride_TBE(FC).dat rename to static/data/abs/hydrogen_chloride_TBE(FC)_aug-cc-pVTZ.dat index 062616b4..4a4a3c66 100644 --- a/static/data/abs/hydrogen_chloride_TBE(FC).dat +++ b/static/data/abs/hydrogen_chloride_TBE(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_chloride_TBE.dat b/static/data/abs/hydrogen_chloride_TBE_cbs.dat similarity index 100% rename from static/data/abs/hydrogen_chloride_TBE.dat rename to static/data/abs/hydrogen_chloride_TBE_cbs.dat diff --git a/static/data/abs/hydrogen_sulfide_TBE(FC).dat b/static/data/abs/hydrogen_sulfide_TBE(FC)_aug-cc-pVTZ.dat similarity index 95% rename from static/data/abs/hydrogen_sulfide_TBE(FC).dat rename to static/data/abs/hydrogen_sulfide_TBE(FC)_aug-cc-pVTZ.dat index 119bca4a..889267c4 100644 --- a/static/data/abs/hydrogen_sulfide_TBE(FC).dat +++ b/static/data/abs/hydrogen_sulfide_TBE(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_sulfide_TBE.dat b/static/data/abs/hydrogen_sulfide_TBE_cbs.dat similarity index 100% rename from static/data/abs/hydrogen_sulfide_TBE.dat rename to static/data/abs/hydrogen_sulfide_TBE_cbs.dat diff --git a/static/data/abs/ketene_TBE(FC).dat b/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/ketene_TBE(FC).dat rename to static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat index 9effbf44..9fa4996a 100644 --- a/static/data/abs/ketene_TBE(FC).dat +++ b/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ketene_TBE.dat b/static/data/abs/ketene_TBE_cbs.dat similarity index 100% rename from static/data/abs/ketene_TBE.dat rename to static/data/abs/ketene_TBE_cbs.dat diff --git a/static/data/abs/methanimine_TBE(FC).dat b/static/data/abs/methanimine_TBE(FC).dat index fe966c11..0734ad65 100644 --- a/static/data/abs/methanimine_TBE(FC).dat +++ b/static/data/abs/methanimine_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/methanimine_TBE.dat b/static/data/abs/methanimine_TBE_cbs.dat similarity index 100% rename from static/data/abs/methanimine_TBE.dat rename to static/data/abs/methanimine_TBE_cbs.dat diff --git a/static/data/abs/nitrosomethane_TBE(FC).dat b/static/data/abs/nitrosomethane_TBE(FC).dat index 0fa39979..e29dd1d6 100644 --- a/static/data/abs/nitrosomethane_TBE(FC).dat +++ b/static/data/abs/nitrosomethane_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/nitrosomethane_TBE.dat b/static/data/abs/nitrosomethane_TBE_cbs.dat similarity index 100% rename from static/data/abs/nitrosomethane_TBE.dat rename to static/data/abs/nitrosomethane_TBE_cbs.dat diff --git a/static/data/abs/streptocyanine-c1_TBE(FC).dat b/static/data/abs/streptocyanine-c1_TBE(FC).dat index b294edc6..9b94cfdd 100644 --- a/static/data/abs/streptocyanine-c1_TBE(FC).dat +++ b/static/data/abs/streptocyanine-c1_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C1 # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/streptocyanine-c1_TBE.dat b/static/data/abs/streptocyanine-c1_TBE_cbs.dat similarity index 100% rename from static/data/abs/streptocyanine-c1_TBE.dat rename to static/data/abs/streptocyanine-c1_TBE_cbs.dat diff --git a/static/data/abs/thioformaldehyde_TBE(FC).dat b/static/data/abs/thioformaldehyde_TBE(FC).dat index 3a0acec4..8fbde9a4 100644 --- a/static/data/abs/thioformaldehyde_TBE(FC).dat +++ b/static/data/abs/thioformaldehyde_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/thioformaldehyde_TBE.dat b/static/data/abs/thioformaldehyde_TBE_cbs.dat similarity index 100% rename from static/data/abs/thioformaldehyde_TBE.dat rename to static/data/abs/thioformaldehyde_TBE_cbs.dat diff --git a/static/data/fluo/acetylene_TBE(FC).dat b/static/data/fluo/acetylene_TBE(FC).dat index d9dbd5cd..fde72c71 100644 --- a/static/data/fluo/acetylene_TBE(FC).dat +++ b/static/data/fluo/acetylene_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/acetylene_TBE.dat b/static/data/fluo/acetylene_TBE_cbs.dat similarity index 100% rename from static/data/fluo/acetylene_TBE.dat rename to static/data/fluo/acetylene_TBE_cbs.dat diff --git a/static/data/fluo/diazomethane_TBE(FC).dat b/static/data/fluo/diazomethane_TBE(FC).dat index 4ed2e595..f79b6b2d 100644 --- a/static/data/fluo/diazomethane_TBE(FC).dat +++ b/static/data/fluo/diazomethane_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/diazomethane_TBE.dat b/static/data/fluo/diazomethane_TBE_cbs.dat similarity index 100% rename from static/data/fluo/diazomethane_TBE.dat rename to static/data/fluo/diazomethane_TBE_cbs.dat diff --git a/static/data/fluo/formaldehyde_TBE(FC).dat b/static/data/fluo/formaldehyde_TBE(FC).dat index 459d5569..c69f0aab 100644 --- a/static/data/fluo/formaldehyde_TBE(FC).dat +++ b/static/data/fluo/formaldehyde_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/formaldehyde_TBE.dat b/static/data/fluo/formaldehyde_TBE_cbs.dat similarity index 100% rename from static/data/fluo/formaldehyde_TBE.dat rename to static/data/fluo/formaldehyde_TBE_cbs.dat diff --git a/static/data/fluo/ketene_TBE(FC).dat b/static/data/fluo/ketene_TBE(FC).dat index 8a9aec9b..c11c3f56 100644 --- a/static/data/fluo/ketene_TBE(FC).dat +++ b/static/data/fluo/ketene_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/ketene_TBE.dat b/static/data/fluo/ketene_TBE_cbs.dat similarity index 100% rename from static/data/fluo/ketene_TBE.dat rename to static/data/fluo/ketene_TBE_cbs.dat diff --git a/static/data/fluo/nitrosomethane_TBE(FC).dat b/static/data/fluo/nitrosomethane_TBE(FC).dat index 1bd1848e..e3b19ffb 100644 --- a/static/data/fluo/nitrosomethane_TBE(FC).dat +++ b/static/data/fluo/nitrosomethane_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/nitrosomethane_TBE.dat b/static/data/fluo/nitrosomethane_TBE_cbs.dat similarity index 100% rename from static/data/fluo/nitrosomethane_TBE.dat rename to static/data/fluo/nitrosomethane_TBE_cbs.dat diff --git a/static/data/fluo/thioformaldehyde_TBE(FC).dat b/static/data/fluo/thioformaldehyde_TBE(FC).dat index d994e957..1221c484 100644 --- a/static/data/fluo/thioformaldehyde_TBE(FC).dat +++ b/static/data/fluo/thioformaldehyde_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : MRCC -# method : TBE,cbs(FC),aug-cc-pVTZ,aug-cc-pVTZ +# method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/thioformaldehyde_TBE.dat b/static/data/fluo/thioformaldehyde_TBE_cbs.dat similarity index 100% rename from static/data/fluo/thioformaldehyde_TBE.dat rename to static/data/fluo/thioformaldehyde_TBE_cbs.dat