From a2f04156a3c5fcfb0d0583f1ad50990a1edc8a61 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sun, 12 Jan 2020 17:34:32 +0100 Subject: [PATCH] Add code for new CC3 files --- static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat | 2 +- static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat | 2 +- static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat | 2 +- static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat | 2 +- static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +- static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat | 2 +- static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat | 2 +- 165 files changed, 165 insertions(+), 165 deletions(-) diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 6d3306ae..36f6cf63 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Acetaldehyde # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 1235ed22..281ee4b3 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Acetaldehyde # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat index c3c3e1a3..ff711931 100644 --- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Acetaldehyde # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat index b01287b6..40206c29 100644 --- a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Acetaldehyde # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat index a9a26134..24bab4cf 100644 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat index 30e605b3..4c0adaaf 100644 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat index 55589aaa..fc3dc8eb 100644 --- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat index d22d68d0..02e9d05f 100644 --- a/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat index 10cea649..6f27521c 100644 --- a/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat index 56fd17d4..613b4f4b 100644 --- a/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat index 02f4dbff..3d1f9f78 100644 --- a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat index ce466514..883beb89 100644 --- a/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat index cf0e0411..5b994304 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Ammonia # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat index 287e590d..bd41316c 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Ammonia # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat index df8c8789..0be2aa2e 100644 --- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Ammonia # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat index e159fd34..5c799696 100644 --- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Ammonia # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat index 4aa55431..d386e3b8 100644 --- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Ammonia # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat index 37a93518..0dd58132 100644 --- a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Ammonia # Comment : -# code : +# code : Dalton # method : CC3,t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat index 99d7a192..d7f927ab 100644 --- a/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Ammonia # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat index 5b3de335..08f246f9 100644 --- a/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Ammonia # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat index 9b61f59e..20ef737b 100644 --- a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Ammonia # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat index d30b56c8..e3260b4f 100644 --- a/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Ammonia # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat index 7f7be180..230774b4 100644 --- a/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Ammonia # Comment : -# code : +# code : Dalton # method : CC3(Full),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat index 9fced65b..4f661fed 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Carbon monoxide # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat index 90e42115..0e979a18 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Carbon monoxide # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat index 05746094..424a3f17 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Carbon monoxide # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat index a0f6996c..c49b21c1 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Carbon monoxide # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat index 7dc7a7e1..c7d277b2 100644 --- a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Carbon monoxide # Comment : -# code : +# code : Dalton # method : CC3,t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat index 4e38bdc1..6c9c4caa 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Carbon monoxide # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat index 63ef8cd8..bb749bbe 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Carbon monoxide # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat index 78125ffb..4c95dfb5 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Carbon monoxide # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat index 28bd2f89..b8f968f4 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Carbon monoxide # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat index 5178592f..c87bede5 100644 --- a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Carbon monoxide # Comment : -# code : +# code : Dalton # method : CC3(Full),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat index c0586e54..d0a8f32b 100644 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Cyclopropene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat index 95cad3c4..f254c0a9 100644 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Cyclopropene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat index 5139590e..ff722895 100644 --- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Cyclopropene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat index ae323491..2deba587 100644 --- a/static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Cyclopropene # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat index e26d9c47..da882465 100644 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Diazomethane # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat index 689d8940..9ee10ec0 100644 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Diazomethane # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat index 14277f82..d197ab8c 100644 --- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Diazomethane # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat index 7f8f074d..d623a188 100644 --- a/static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Diazomethane # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat index afc7d285..aefbf2ad 100644 --- a/static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Diazomethane # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat index cf6c2919..9eaa931f 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Dinitrogen # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat index 6a14903e..c188ad0e 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Dinitrogen # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat index d47a3aa4..33e3aeee 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Dinitrogen # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat index 56138033..e1a808a5 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Dinitrogen # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat index 469755d0..b0460a8b 100644 --- a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Dinitrogen # Comment : -# code : +# code : Dalton # method : CC3,t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat index 8834a4bc..9058aae5 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Dinitrogen # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat index e6aab6a8..030b90fe 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Dinitrogen # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat index dc106c7a..3f4346b6 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Dinitrogen # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat index 9fef512a..ac363e5c 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Dinitrogen # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat index 3634e6e3..e6ed67f6 100644 --- a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Dinitrogen # Comment : -# code : +# code : Dalton # method : CC3(Full),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat index 06022a39..242c349e 100644 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Ethylene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat index bb0b2589..409bfd63 100644 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Ethylene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat index 56100d36..dd331661 100644 --- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Ethylene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat index 21f2a5d4..57ea9088 100644 --- a/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Ethylene # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat index 22f9d9c4..a4a703b7 100644 --- a/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Ethylene # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat index 177327f1..56a5acf8 100644 --- a/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Ethylene # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat index 201b2a55..d5f1a1a0 100644 --- a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Ethylene # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat index 7825ff89..aced6c9c 100644 --- a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Ethylene # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat index a2d89e7f..adff3963 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat index b851cff5..94a6e725 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat index c59d00f1..53f3e192 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 6f994855..fd445eec 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat index 59036734..30d8e681 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 2121d6ec..5d03758f 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat index 1f7e4f8d..19e69439 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 9a51463f..9f5b4821 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat index 14f178b9..f62d93c7 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Formamide # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat index 26d6c323..57138cd4 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Formamide # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat index d9bf41f8..7587ed9c 100644 --- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Formamide # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat index 825ee005..39dd1297 100644 --- a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Formamide # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat index 07226358..45309a0c 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen chloride # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat index 6d94f06f..2d11d5b9 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen chloride # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat index 4894b07a..00b5101b 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen chloride # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat index 53bbbb73..a63427e5 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen chloride # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat index dbfe3888..3667e947 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen chloride # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat index 7f1a08ba..63b12293 100644 --- a/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen chloride # Comment : -# code : +# code : Dalton # method : CC3,t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat index 3210529c..fe059c93 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen chloride # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat index a7bcdc57..7b0e0933 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen chloride # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat index 1c32d1db..ea8ae2b7 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen chloride # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat index 092881d6..f013427b 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen chloride # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat index 6c4e9e6d..c2304b94 100644 --- a/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen chloride # Comment : -# code : +# code : Dalton # method : CC3(Full),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat index 8f781761..5a59aa4a 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen sulfide # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat index df19f643..bb6cd28d 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen sulfide # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat index a22ad214..18fbfeb8 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen sulfide # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat index b8f7c2f0..007d1d7c 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen sulfide # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat index 3a1fb323..bbac16f6 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen sulfide # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat index bc67b34e..4b2cd9e4 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen sulfide # Comment : -# code : +# code : Dalton # method : CC3,t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat index 31edefbd..b91af0f3 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen sulfide # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat index 7e5619bc..c3898b39 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen sulfide # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat index 1c62de3e..beec918d 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen sulfide # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat index ef25a87b..5510f466 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen sulfide # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat index 52adde27..ebe73467 100644 --- a/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen sulfide # Comment : -# code : +# code : Dalton # method : CC3(Full),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat index 892c1c7b..793f8b70 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Ketene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat index b0ce2f3f..ad24dd4b 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Ketene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat index e7548a49..d22d824c 100644 --- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Ketene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat index 78f87811..2ccfef43 100644 --- a/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Ketene # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat index 86e5f9e7..9e8ef812 100644 --- a/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Ketene # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat index d8d5208f..70f7e90c 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Methanimine # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat index fad3251a..fd8b237a 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Methanimine # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat index ae3dc4ce..4ffc49ab 100644 --- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Methanimine # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat index 6309ce19..6691b67d 100644 --- a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Methanimine # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat index a14a1b31..54257724 100644 --- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Methanimine # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat index 36ff0814..adecc0b6 100644 --- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Methanimine # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat index 88e69257..7a318fe2 100644 --- a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Methanimine # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index 61752584..61d06c73 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Nitrosomethane # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index 5c0db234..14ed6db7 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Nitrosomethane # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index d79508c4..d0a260ea 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Nitrosomethane # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index a9b0a652..ffec98fb 100644 --- a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Nitrosomethane # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 8eb8c6c3..15ce85de 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 305e8ab4..07aa5c62 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat index b2fc55d7..3790877b 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index fddceff1..c9b086f7 100644 --- a/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat index dac34663..f8010857 100644 --- a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 2f8a7292..9e97be81 100644 --- a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 16f89bd2..54c9bb4f 100644 --- a/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat index f0841ec3..d4ce6854 100644 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Water # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat index 991035a4..169bff74 100644 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Water # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat index d982509e..374d2dde 100644 --- a/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Water # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat index 3612be96..8c2222d6 100644 --- a/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Water # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat index d48e3b3a..c4970feb 100644 --- a/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat +++ b/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Water # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat index 1d442f27..7dac7db7 100644 --- a/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Water # Comment : -# code : +# code : Dalton # method : CC3,t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat index 481ad88a..c96ecb07 100644 --- a/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Water # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat index d1e03cc7..76220f59 100644 --- a/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Water # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat index fa779794..f07540db 100644 --- a/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Water # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat index 6771f383..2d658541 100644 --- a/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Water # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat index a3887a7f..3c96f9ac 100644 --- a/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat +++ b/static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Water # Comment : -# code : +# code : Dalton # method : CC3(Full),t-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat index d6c1b73c..edbbd969 100644 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat index 673f29f2..2f16e626 100644 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat index f0cb986b..540996c8 100644 --- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat index da93a632..b21fddbd 100644 --- a/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat index 28451673..8baf36fb 100644 --- a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat index cded7f05..afdb0127 100644 --- a/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat index f7444b47..456db617 100644 --- a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat index 9c316489..83226591 100644 --- a/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat index f8a98610..4c3caaab 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Diazomethane # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat index 3116fcab..32926a4b 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Diazomethane # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat index f66783bc..1bdc3808 100644 --- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Diazomethane # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat index 29c3e4b9..e5459d4f 100644 --- a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Diazomethane # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat index 6671020d..16675e5d 100644 --- a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Diazomethane # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 41df7bed..d1341970 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 5752d372..235dc9a8 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat index f1bcca88..85ce1533 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index d8eae31b..352b88fa 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat index e5eae654..4c7f1717 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 7c2207e6..e9343aa0 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat index bcd6294a..5c9abae6 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 63e23bc3..2eb7a9af 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat index f4916fad..2cba0023 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Ketene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat index 15d20f3e..56de4f29 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Ketene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat index 3a026c92..78f61372 100644 --- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Ketene # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat index 82b8b0e0..b1d4f4e6 100644 --- a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Ketene # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat index 15b6211f..7ab6fd67 100644 --- a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Ketene # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index 13e500d6..843a4771 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Nitrosomethane # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index 5617f643..5ccd943c 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Nitrosomethane # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index b68f44ce..29d9858b 100644 --- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Nitrosomethane # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index 670d490f..a08c1d46 100644 --- a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Nitrosomethane # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 3fbd72d4..f2ac5bed 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVDZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 43a0073c..2a2f473c 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 4c7dc097..0ae49dc6 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Dalton # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 0a9d4b2c..692ac269 100644 --- a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Dalton # method : CC3,d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat index ced93b81..a74a6b5f 100644 --- a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pV5Z # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 7f05a1cb..a887ca3a 100644 --- a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Dalton # method : CC3(Full),aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 1de05174..9345de3a 100644 --- a/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Dalton # method : CC3(Full),d-aug-cc-pVQZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406,true