From 519b237d8de0cac7dbc81720a65dde78fafe2fbf Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 10 Feb 2020 12:01:14 +0100 Subject: [PATCH] Fix experimental typo --- static/data/abs/acetaldehyde_exp.dat | 2 +- static/data/abs/acetone_exp.dat | 16 ++++++++++++++++ static/data/abs/acetylene_exp.dat | 2 +- static/data/abs/ammonia_exp.dat | 2 +- static/data/abs/carbon_monoxide_exp.dat | 2 +- static/data/abs/cyclopropene_exp.dat | 2 +- static/data/abs/diazomethane_exp.dat | 2 +- static/data/abs/dinitrogen_exp.dat | 2 +- static/data/abs/ethylene_exp.dat | 2 +- static/data/abs/formaldehyde_exp.dat | 2 +- static/data/abs/formamide_exp.dat | 2 +- static/data/abs/hydrogen_sulfide_exp.dat | 2 +- static/data/abs/ketene_exp.dat | 2 +- static/data/abs/nitrosomethane_exp.dat | 2 +- static/data/abs/thioformaldehyde_exp.dat | 2 +- static/data/abs/water_exp.dat | 2 +- 16 files changed, 31 insertions(+), 15 deletions(-) create mode 100644 static/data/abs/acetone_exp.dat diff --git a/static/data/abs/acetaldehyde_exp.dat b/static/data/abs/acetaldehyde_exp.dat index 410052dc..178bd8ac 100644 --- a/static/data/abs/acetaldehyde_exp.dat +++ b/static/data/abs/acetaldehyde_exp.dat @@ -1,7 +1,7 @@ # Molecule : Acetaldehyde # Comment : # code : -# method : expermental +# method : experimental # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/acetone_exp.dat b/static/data/abs/acetone_exp.dat new file mode 100644 index 00000000..216ba93a --- /dev/null +++ b/static/data/abs/acetone_exp.dat @@ -0,0 +1,16 @@ +# Molecule : Acetone +# Comment : +# code : +# method : experimental +# geom : +# DOI : 10.1021/acs.jctc.9b01216 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.36 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.41 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false diff --git a/static/data/abs/acetylene_exp.dat b/static/data/abs/acetylene_exp.dat index 1c053d93..ceb85524 100644 --- a/static/data/abs/acetylene_exp.dat +++ b/static/data/abs/acetylene_exp.dat @@ -1,7 +1,7 @@ # Molecule : Acetylene # Comment : # code : -# method : expermental +# method : experimental # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ammonia_exp.dat b/static/data/abs/ammonia_exp.dat index 13a20b21..bcac6ed1 100644 --- a/static/data/abs/ammonia_exp.dat +++ b/static/data/abs/ammonia_exp.dat @@ -1,7 +1,7 @@ # Molecule : Ammonia # Comment : # code : -# method : expermental +# method : experimental # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/carbon_monoxide_exp.dat b/static/data/abs/carbon_monoxide_exp.dat index e8faf795..3634adb8 100644 --- a/static/data/abs/carbon_monoxide_exp.dat +++ b/static/data/abs/carbon_monoxide_exp.dat @@ -1,7 +1,7 @@ # Molecule : Carbon monoxide # Comment : # code : -# method : expermental +# method : experimental # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/cyclopropene_exp.dat b/static/data/abs/cyclopropene_exp.dat index fdffb7d8..32f0c16c 100644 --- a/static/data/abs/cyclopropene_exp.dat +++ b/static/data/abs/cyclopropene_exp.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopropene # Comment : # code : -# method : expermental +# method : experimental # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/diazomethane_exp.dat b/static/data/abs/diazomethane_exp.dat index b3b26afd..8bb7073c 100644 --- a/static/data/abs/diazomethane_exp.dat +++ b/static/data/abs/diazomethane_exp.dat @@ -1,7 +1,7 @@ # Molecule : Diazomethane # Comment : # code : -# method : expermental +# method : experimental # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/dinitrogen_exp.dat b/static/data/abs/dinitrogen_exp.dat index 9e993f16..39aa674d 100644 --- a/static/data/abs/dinitrogen_exp.dat +++ b/static/data/abs/dinitrogen_exp.dat @@ -1,7 +1,7 @@ # Molecule : Dinitrogen # Comment : # code : -# method : expermental +# method : experimental # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ethylene_exp.dat b/static/data/abs/ethylene_exp.dat index 08117576..6aff8a3a 100644 --- a/static/data/abs/ethylene_exp.dat +++ b/static/data/abs/ethylene_exp.dat @@ -1,7 +1,7 @@ # Molecule : Ethylene # Comment : # code : -# method : expermental +# method : experimental # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/formaldehyde_exp.dat b/static/data/abs/formaldehyde_exp.dat index 1b869f91..bf671512 100644 --- a/static/data/abs/formaldehyde_exp.dat +++ b/static/data/abs/formaldehyde_exp.dat @@ -1,7 +1,7 @@ # Molecule : Formaldehyde # Comment : # code : -# method : expermental +# method : experimental # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/formamide_exp.dat b/static/data/abs/formamide_exp.dat index 271fb1b8..4fc0a094 100644 --- a/static/data/abs/formamide_exp.dat +++ b/static/data/abs/formamide_exp.dat @@ -1,7 +1,7 @@ # Molecule : Formamide # Comment : # code : -# method : expermental +# method : experimental # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/hydrogen_sulfide_exp.dat b/static/data/abs/hydrogen_sulfide_exp.dat index e6b24278..41d3f551 100644 --- a/static/data/abs/hydrogen_sulfide_exp.dat +++ b/static/data/abs/hydrogen_sulfide_exp.dat @@ -1,7 +1,7 @@ # Molecule : Hydrogen sulfide # Comment : # code : -# method : expermental +# method : experimental # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/ketene_exp.dat b/static/data/abs/ketene_exp.dat index 32fac70f..93508777 100644 --- a/static/data/abs/ketene_exp.dat +++ b/static/data/abs/ketene_exp.dat @@ -1,7 +1,7 @@ # Molecule : Ketene # Comment : # code : -# method : expermental +# method : experimental # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/nitrosomethane_exp.dat b/static/data/abs/nitrosomethane_exp.dat index 43887c23..eb2fe2a1 100644 --- a/static/data/abs/nitrosomethane_exp.dat +++ b/static/data/abs/nitrosomethane_exp.dat @@ -1,7 +1,7 @@ # Molecule : Nitrosomethane # Comment : # code : -# method : expermental +# method : experimental # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/thioformaldehyde_exp.dat b/static/data/abs/thioformaldehyde_exp.dat index 4adf9230..c0a8fc04 100644 --- a/static/data/abs/thioformaldehyde_exp.dat +++ b/static/data/abs/thioformaldehyde_exp.dat @@ -1,7 +1,7 @@ # Molecule : Thioformaldehyde # Comment : # code : -# method : expermental +# method : experimental # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406 diff --git a/static/data/abs/water_exp.dat b/static/data/abs/water_exp.dat index 68659ac5..89dc89f8 100644 --- a/static/data/abs/water_exp.dat +++ b/static/data/abs/water_exp.dat @@ -1,7 +1,7 @@ # Molecule : Water # Comment : # code : -# method : expermental +# method : experimental # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406