From 7d2f503388c57edafd4c25e7bb3b71dcbc14c701 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 6 Jan 2020 13:33:59 +0100 Subject: [PATCH] Add basis for TBE --- static/data/abs/acetaldehyde_TBE(FC).dat | 2 +- static/data/abs/acetaldehyde_TBE.dat | 2 +- static/data/abs/acetylene_TBE(FC).dat | 2 +- static/data/abs/acetylene_TBE.dat | 2 +- static/data/abs/ammonia_TBE(FC).dat | 2 +- static/data/abs/ammonia_TBE.dat | 2 +- static/data/abs/carbon_monoxyde_TBE(FC).dat | 2 +- static/data/abs/carbon_monoxyde_TBE.dat | 2 +- static/data/abs/cyclopropene_TBE(FC).dat | 2 +- static/data/abs/cyclopropene_TBE.dat | 2 +- static/data/abs/diazomethane_TBE(FC).dat | 2 +- static/data/abs/diazomethane_TBE.dat | 2 +- static/data/abs/dinitrogen_TBE(FC).dat | 2 +- static/data/abs/dinitrogen_TBE.dat | 2 +- static/data/abs/ethylene_TBE(FC).dat | 2 +- static/data/abs/ethylene_TBE.dat | 2 +- static/data/abs/formaldehyde_TBE(FC).dat | 2 +- static/data/abs/formaldehyde_TBE.dat | 2 +- static/data/abs/formamide_TBE(FC).dat | 2 +- static/data/abs/formamide_TBE.dat | 2 +- static/data/abs/hydrogen_chloride_TBE(FC).dat | 2 +- static/data/abs/hydrogen_chloride_TBE.dat | 2 +- static/data/abs/hydrogen_sulfide_TBE(FC).dat | 2 +- static/data/abs/hydrogen_sulfide_TBE.dat | 2 +- static/data/abs/ketene_TBE(FC).dat | 2 +- static/data/abs/ketene_TBE.dat | 2 +- static/data/abs/methanimine_TBE(FC).dat | 2 +- static/data/abs/methanimine_TBE.dat | 2 +- static/data/abs/nitrosomethane_TBE(FC).dat | 2 +- static/data/abs/nitrosomethane_TBE.dat | 2 +- static/data/abs/streptocyanine-c1_TBE(FC).dat | 2 +- static/data/abs/streptocyanine-c1_TBE.dat | 2 +- static/data/abs/thioformaldehyde_TBE(FC).dat | 2 +- static/data/abs/thioformaldehyde_TBE.dat | 2 +- static/data/fluo/acetylene_TBE(FC).dat | 2 +- static/data/fluo/acetylene_TBE.dat | 2 +- static/data/fluo/diazomethane_TBE(FC).dat | 2 +- static/data/fluo/diazomethane_TBE.dat | 2 +- static/data/fluo/formaldehyde_TBE(FC).dat | 2 +- static/data/fluo/formaldehyde_TBE.dat | 2 +- static/data/fluo/ketene_TBE(FC).dat | 2 +- static/data/fluo/ketene_TBE.dat | 2 +- static/data/fluo/nitrosomethane_TBE(FC).dat | 2 +- static/data/fluo/nitrosomethane_TBE.dat | 2 +- static/data/fluo/thioformaldehyde_TBE(FC).dat | 2 +- static/data/fluo/thioformaldehyde_TBE.dat | 2 +- 46 files changed, 46 insertions(+), 46 deletions(-) diff --git a/static/data/abs/acetaldehyde_TBE(FC).dat b/static/data/abs/acetaldehyde_TBE(FC).dat index 77287848..22731459 100644 --- a/static/data/abs/acetaldehyde_TBE(FC).dat +++ b/static/data/abs/acetaldehyde_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Acetaldehyde # Comment : # code : MRCC -# method : TBE(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index c2ce587a..193b5a75 100644 --- a/static/data/abs/acetaldehyde_TBE.dat +++ b/static/data/abs/acetaldehyde_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Acetaldehyde # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/acetylene_TBE(FC).dat b/static/data/abs/acetylene_TBE(FC).dat index 02a3d097..5b2a4e05 100644 --- a/static/data/abs/acetylene_TBE(FC).dat +++ b/static/data/abs/acetylene_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : MRCC -# method : TBE(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index d7aa7967..41d006a5 100644 --- a/static/data/abs/acetylene_TBE.dat +++ b/static/data/abs/acetylene_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ammonia_TBE(FC).dat b/static/data/abs/ammonia_TBE(FC).dat index 6d6a76ee..9148107f 100644 --- a/static/data/abs/ammonia_TBE(FC).dat +++ b/static/data/abs/ammonia_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : MRCC -# method : TBE(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index a47d6b51..22923fa0 100644 --- a/static/data/abs/ammonia_TBE.dat +++ b/static/data/abs/ammonia_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/carbon_monoxyde_TBE(FC).dat b/static/data/abs/carbon_monoxyde_TBE(FC).dat index aabd5a07..e5a75ab6 100644 --- a/static/data/abs/carbon_monoxyde_TBE(FC).dat +++ b/static/data/abs/carbon_monoxyde_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxyde # Comment : # code : MRCC -# method : TBE(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index 58032a1b..67d5abd4 100644 --- a/static/data/abs/carbon_monoxyde_TBE.dat +++ b/static/data/abs/carbon_monoxyde_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxyde # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/cyclopropene_TBE(FC).dat b/static/data/abs/cyclopropene_TBE(FC).dat index 342f790d..976265ef 100644 --- a/static/data/abs/cyclopropene_TBE(FC).dat +++ b/static/data/abs/cyclopropene_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropene # Comment : # code : MRCC -# method : TBE(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index 89c4898e..e176a4bf 100644 --- a/static/data/abs/cyclopropene_TBE.dat +++ b/static/data/abs/cyclopropene_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropene # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/diazomethane_TBE(FC).dat b/static/data/abs/diazomethane_TBE(FC).dat index 262acc79..d21cebc9 100644 --- a/static/data/abs/diazomethane_TBE(FC).dat +++ b/static/data/abs/diazomethane_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : MRCC -# method : TBE(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index 56128a5c..907a1de1 100644 --- a/static/data/abs/diazomethane_TBE.dat +++ b/static/data/abs/diazomethane_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/dinitrogen_TBE(FC).dat b/static/data/abs/dinitrogen_TBE(FC).dat index 6cc86340..2980c2f6 100644 --- a/static/data/abs/dinitrogen_TBE(FC).dat +++ b/static/data/abs/dinitrogen_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : MRCC -# method : TBE(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index df2fb6d1..f9f2fa7f 100644 --- a/static/data/abs/dinitrogen_TBE.dat +++ b/static/data/abs/dinitrogen_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ethylene_TBE(FC).dat b/static/data/abs/ethylene_TBE(FC).dat index 71310226..7e464953 100644 --- a/static/data/abs/ethylene_TBE(FC).dat +++ b/static/data/abs/ethylene_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : MRCC -# method : TBE(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index f7abcdc2..fec86134 100644 --- a/static/data/abs/ethylene_TBE.dat +++ b/static/data/abs/ethylene_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/formaldehyde_TBE(FC).dat b/static/data/abs/formaldehyde_TBE(FC).dat index 09f08bb0..ce317714 100644 --- a/static/data/abs/formaldehyde_TBE(FC).dat +++ b/static/data/abs/formaldehyde_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : MRCC -# method : TBE(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index f9e0fdc4..68042a2f 100644 --- a/static/data/abs/formaldehyde_TBE.dat +++ b/static/data/abs/formaldehyde_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/formamide_TBE(FC).dat b/static/data/abs/formamide_TBE(FC).dat index e8e2f28a..5091f1a6 100644 --- a/static/data/abs/formamide_TBE(FC).dat +++ b/static/data/abs/formamide_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Formamide # Comment : # code : MRCC -# method : TBE(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index 8860a0c1..2fda3c82 100644 --- a/static/data/abs/formamide_TBE.dat +++ b/static/data/abs/formamide_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Formamide # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_chloride_TBE(FC).dat b/static/data/abs/hydrogen_chloride_TBE(FC).dat index a88201ed..062616b4 100644 --- a/static/data/abs/hydrogen_chloride_TBE(FC).dat +++ b/static/data/abs/hydrogen_chloride_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : MRCC -# method : TBE(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index 15f18edd..a6f36d2c 100644 --- a/static/data/abs/hydrogen_chloride_TBE.dat +++ b/static/data/abs/hydrogen_chloride_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen chloride # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_sulfide_TBE(FC).dat b/static/data/abs/hydrogen_sulfide_TBE(FC).dat index b0d11d4f..119bca4a 100644 --- a/static/data/abs/hydrogen_sulfide_TBE(FC).dat +++ b/static/data/abs/hydrogen_sulfide_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : MRCC -# method : TBE(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index 91b00c96..97a170e4 100644 --- a/static/data/abs/hydrogen_sulfide_TBE.dat +++ b/static/data/abs/hydrogen_sulfide_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ketene_TBE(FC).dat b/static/data/abs/ketene_TBE(FC).dat index 2d15fc43..9effbf44 100644 --- a/static/data/abs/ketene_TBE(FC).dat +++ b/static/data/abs/ketene_TBE(FC).dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : MRCC -# method : TBE(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index e283d02d..01e5bb61 100644 --- a/static/data/abs/ketene_TBE.dat +++ b/static/data/abs/ketene_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/methanimine_TBE(FC).dat b/static/data/abs/methanimine_TBE(FC).dat index 634819bd..fe966c11 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(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index 85c5db5e..330fa700 100644 --- a/static/data/abs/methanimine_TBE.dat +++ b/static/data/abs/methanimine_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Methanimine # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/nitrosomethane_TBE(FC).dat b/static/data/abs/nitrosomethane_TBE(FC).dat index ccfadf4b..0fa39979 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(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index 0fa5b721..ccbb8b85 100644 --- a/static/data/abs/nitrosomethane_TBE.dat +++ b/static/data/abs/nitrosomethane_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/streptocyanine-c1_TBE(FC).dat b/static/data/abs/streptocyanine-c1_TBE(FC).dat index 5187314e..b294edc6 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(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index cbcc6de1..375f0127 100644 --- a/static/data/abs/streptocyanine-c1_TBE.dat +++ b/static/data/abs/streptocyanine-c1_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C1 # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/thioformaldehyde_TBE(FC).dat b/static/data/abs/thioformaldehyde_TBE(FC).dat index ca2349ee..3a0acec4 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(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index 32eeed2a..b53f8a37 100644 --- a/static/data/abs/thioformaldehyde_TBE.dat +++ b/static/data/abs/thioformaldehyde_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/acetylene_TBE(FC).dat b/static/data/fluo/acetylene_TBE(FC).dat index 89cd81d1..d9dbd5cd 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(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index 40d3e01c..5ef30724 100644 --- a/static/data/fluo/acetylene_TBE.dat +++ b/static/data/fluo/acetylene_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/diazomethane_TBE(FC).dat b/static/data/fluo/diazomethane_TBE(FC).dat index 9bedaf8f..4ed2e595 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(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index f951eb2c..89c8310e 100644 --- a/static/data/fluo/diazomethane_TBE.dat +++ b/static/data/fluo/diazomethane_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/formaldehyde_TBE(FC).dat b/static/data/fluo/formaldehyde_TBE(FC).dat index 50605034..459d5569 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(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index 7cca8ec5..1f623b15 100644 --- a/static/data/fluo/formaldehyde_TBE.dat +++ b/static/data/fluo/formaldehyde_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/ketene_TBE(FC).dat b/static/data/fluo/ketene_TBE(FC).dat index 4d57cfd2..8a9aec9b 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(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index 74e7fae7..9e275c89 100644 --- a/static/data/fluo/ketene_TBE.dat +++ b/static/data/fluo/ketene_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/nitrosomethane_TBE(FC).dat b/static/data/fluo/nitrosomethane_TBE(FC).dat index d130a630..1bd1848e 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(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index fe55675b..44870187 100644 --- a/static/data/fluo/nitrosomethane_TBE.dat +++ b/static/data/fluo/nitrosomethane_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/fluo/thioformaldehyde_TBE(FC).dat b/static/data/fluo/thioformaldehyde_TBE(FC).dat index 2dcda096..d994e957 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(FC) +# method : TBE,cbs(FC),aug-cc-pVTZ,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.dat index 02ffbe9c..6851cad0 100644 --- a/static/data/fluo/thioformaldehyde_TBE.dat +++ b/static/data/fluo/thioformaldehyde_TBE.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : MRCC -# method : TBE +# method : TBE,cbs # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406