diff --git a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index 3d95e4fb..0e932b13 100644 --- a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Acetaldehyde # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index 4bdd4154..1b813af7 100644 --- a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Acetaldehyde # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat index 2f8acfaf..bf5de10e 100644 --- a/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Acetone # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat index cdb38b0a..1a3a7219 100644 --- a/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Acetone # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat index 4f8dcbea..429e4e68 100644 --- a/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat index 12a6cf73..fa831f1c 100644 --- a/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat index 721b76d9..ce378601 100644 --- a/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acrolein_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Acrolein # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat index 8f27d48a..c27713f1 100644 --- a/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/acrolein_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Acrolein # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat index 882d7478..2ec33f04 100644 --- a/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ammonia_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Ammonia # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat index e696b4da..36c6f952 100644 --- a/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ammonia_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Ammonia # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat index 933ccc87..186611a5 100644 --- a/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/benzene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Benzene # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat index 8647c6bc..9751c2fc 100644 --- a/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/benzene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Benzene # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat index a578fa23..0e292249 100644 --- a/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/butadiene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Butadiene # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat index e4c2629f..e2b49359 100644 --- a/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/butadiene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Butadiene # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ_addon.dat index a0903030..7ce38e93 100644 --- a/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Carbon monoxyde # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ_addon.dat index 50685fe8..6e3046c7 100644 --- a/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/carbon_monoxyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Carbon monoxyde # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat index 99312dda..03a42eb0 100644 --- a/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyanoacetylene # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat index aad0de0d..821dc444 100644 --- a/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyanoacetylene # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index ad8cf8a4..da139150 100644 --- a/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyanoformaldehyde # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index 04b0d1c0..bd699781 100644 --- a/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanoformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyanoformaldehyde # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat index d87ba1ab..113a504c 100644 --- a/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyanogen # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat index 6a1cefcc..ff0e523a 100644 --- a/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyanogen # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat index cf1b1551..df1767a0 100644 --- a/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopentadiene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyclopentadiene # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat index e0793d58..4e4b0d98 100644 --- a/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopentadiene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyclopentadiene # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat index c838a968..17de663c 100644 --- a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyclopropene # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat index a40c4ef6..134b13a4 100644 --- a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyclopropene # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat index 812a89e5..a61be8ad 100644 --- a/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenethione_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyclopropenethione # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat index 88029e65..da28d08e 100644 --- a/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenethione_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyclopropenethione # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat index 84f2ae8a..42f2373e 100644 --- a/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyclopropenone # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat index 58a89c7c..c944eee5 100644 --- a/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/cyclopropenone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyclopropenone # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat index f68e461b..f4ebafd7 100644 --- a/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Diacetylene # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat index e2dee182..adcda7c4 100644 --- a/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Diacetylene # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat index e356c4b4..929e303f 100644 --- a/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Diazomethane # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat index a70a545b..4fb343f5 100644 --- a/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Diazomethane # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat index 22a698df..25a56ea2 100644 --- a/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Dinitrogen # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat index e22488d9..db1b6ca5 100644 --- a/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/dinitrogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Dinitrogen # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat index cbbb34bb..a6cba2b6 100644 --- a/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ethylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Ethylene # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat index 8f2db656..1225e300 100644 --- a/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ethylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Ethylene # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index dc2c817e..dde51f1b 100644 --- a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index 2437b213..db246acb 100644 --- a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat index 5e888878..5510e71d 100644 --- a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Formamide # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat index 9b5db25a..065ca007 100644 --- a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Formamide # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat index 6c6ce832..3a33187f 100644 --- a/static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/furan_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Furan # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat index 9d9e592b..42e04183 100644 --- a/static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/furan_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Furan # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat index e9aaa7ad..da88c2d3 100644 --- a/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/glyoxal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Glyoxal # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat index ca85d4f2..2a37ece4 100644 --- a/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/glyoxal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Glyoxal # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat index c2f9806a..918a27bd 100644 --- a/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen chloride # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat index fc3e27cf..b6a03fb4 100644 --- a/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_chloride_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen chloride # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat index f25553b2..d62f9450 100644 --- a/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_sulfide_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen sulfide # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat index 0058bd00..c3b41707 100644 --- a/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/hydrogen_sulfide_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Hydrogen sulfide # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat index fd1c151e..87f90f1c 100644 --- a/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/imidazole_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Imidazole # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat index 107e57d4..c2db0e70 100644 --- a/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/imidazole_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Imidazole # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat index a35d61d1..48d323e4 100644 --- a/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/isobutene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Isobutene # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat index 51f65cba..bafc8d39 100644 --- a/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/isobutene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Isobutene # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat index 2e5aa42c..934e6c50 100644 --- a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Ketene # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat index 05534382..3e0ddb1f 100644 --- a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Ketene # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat index 0660243d..ef58284e 100644 --- a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Methanimine # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat index 664202ba..68022868 100644 --- a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Methanimine # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat index ef0ff70c..c9cb1aec 100644 --- a/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methylenecyclopropene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Methylenecyclopropene # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat index 463685da..dea9ebbb 100644 --- a/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/methylenecyclopropene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Methylenecyclopropene # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat index c4d2d3e2..398a39ca 100644 --- a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Nitrosomethane # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat index 1d0681a9..e0a7a650 100644 --- a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Nitrosomethane # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat index 1c7fbe70..5d9c0003 100644 --- a/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/propynal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Propynal # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat index 81981128..148beaff 100644 --- a/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/propynal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Propynal # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat index 2ba76bff..8d4f5fe4 100644 --- a/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Pyrazine # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat index 99f55497..0c2df9dc 100644 --- a/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Pyrazine # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat index 26b63e52..49ed498b 100644 --- a/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Pyridazine # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat index 12d66d1c..3482b516 100644 --- a/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Pyridazine # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat index b09b1fb4..c652c7e3 100644 --- a/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Pyridine # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat index 2d94a553..20f20aca 100644 --- a/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyridine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Pyridine # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat index 24930874..4230a88b 100644 --- a/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrimidine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Pyrimidine # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat index d7e11117..03e229ab 100644 --- a/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrimidine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Pyrimidine # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat index 13b5bf6d..834264f9 100644 --- a/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrrole_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Pyrrole # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat index 9eb328c1..21ceddcb 100644 --- a/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/pyrrole_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Pyrrole # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ_addon.dat index c13634f1..3578a478 100644 --- a/static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/streptocyanine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Streptocyanine # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ_addon.dat index 5e6ff5bc..8892d47b 100644 --- a/static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/streptocyanine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Streptocyanine # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat index 827160e3..e2087850 100644 --- a/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/tetrazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Tetrazine # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat index 64a976ca..d5a732cb 100644 --- a/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/tetrazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Tetrazine # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat index 2d5f29f0..6636d0e2 100644 --- a/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioacetone_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Thioacetone # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat index 3f859f4f..242dc9b4 100644 --- a/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioacetone_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Thioacetone # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index 20eabf89..4c0de018 100644 --- a/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index 1feb6893..eff2b587 100644 --- a/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat index eff2cdfe..9d0d6452 100644 --- a/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiophene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Thiophene # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat index 933ede19..8daa2ddb 100644 --- a/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiophene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Thiophene # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat index b623aef2..33798639 100644 --- a/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiopropynal_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Thiopropynal # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat index 41c912e6..375565a5 100644 --- a/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/thiopropynal_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Thiopropynal # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat index b6b235c8..5f1202f5 100644 --- a/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/triazine_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Triazine # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat index e8c35eea..f4384a0a 100644 --- a/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/triazine_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Triazine # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat index fec7f5cf..578df6ea 100644 --- a/static/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/water_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Water # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat index 58393126..34d3f2fe 100644 --- a/static/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/abs/water_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Water # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat index 65959123..1ce16b57 100644 --- a/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat index 79ced31a..e41547aa 100644 --- a/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Acetylene # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat index ce0a73b0..8ed16553 100644 --- a/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyanoacetylene # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat index c6350c9b..b88daf04 100644 --- a/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyanoacetylene # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat index b18b44fd..fd068cd1 100644 --- a/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyanogen # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat index 35c10311..e4d1a1f0 100644 --- a/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Cyanogen # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat index f1cfc967..e61b1c42 100644 --- a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Diazomethane # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat index 6812dfdf..74392439 100644 --- a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Diazomethane # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index 45b570c0..3867bbf7 100644 --- a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index 5a3dcd1f..87ed63ab 100644 --- a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Formaldehyde # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat index 8cd1f3c0..07bbae2e 100644 --- a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Ketene # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat index 9b5e3a79..87b1b0e5 100644 --- a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Ketene # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat index 84b4e1f0..5ea692b1 100644 --- a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Nitrosomethane # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat index 2cf573aa..9c07693d 100644 --- a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Nitrosomethane # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat index 496c4a4c..0c5a8038 100644 --- a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Q-CHEM # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652 diff --git a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat index 2d8e48fc..35f6fa58 100644 --- a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat +++ b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat @@ -1,6 +1,6 @@ # Molecule : Thioformaldehyde # Comment : -# code : +# code : Q-CHEM # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : 10.1021/acs.jpclett.9b03652