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Use TBE instead of TBE(FC) in QUEST#5 data

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This commit is contained in:
Mickaël Véril 2020-09-09 18:19:27 +02:00
parent 2b6cac3799
commit 105e46277a
11 changed files with 11 additions and 11 deletions
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2
static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Aza-naphthalene # Molecule : Aza-naphthalene
# Comment : # Comment :
# code : # code :
# method : TBE(FC),aug-cc-pVTZ # method : TBE,aug-cc-pVTZ
# geom : CC3/cc-pVTZ # geom : CC3/cc-pVTZ
# article : QUEST5-1 # article : QUEST5-1

2
static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Benzoquinone # Molecule : Benzoquinone
# Comment : # Comment :
# code : # code :
# method : TBE(FC),aug-cc-pVTZ # method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : QUEST5-1 # article : QUEST5-1

2
static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/cyclopentadienethione_TBE_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopentadienethione # Molecule : Cyclopentadienethione
# Comment : # Comment :
# code : # code :
# method : TBE(FC),aug-cc-pVTZ # method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : QUEST5-1 # article : QUEST5-1

2
static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/cyclopentadienone_TBE_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopentadienone # Molecule : Cyclopentadienone
# Comment : # Comment :
# code : # code :
# method : TBE(FC),aug-cc-pVTZ # method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : QUEST5-1 # article : QUEST5-1

2
static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hexatriene # Molecule : Hexatriene
# Comment : # Comment :
# code : # code :
# method : TBE(FC),aug-cc-pVTZ # method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : QUEST5-1 # article : QUEST5-1

2
static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/maleimide_TBE_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Maleimide # Molecule : Maleimide
# Comment : # Comment :
# code : # code :
# method : TBE(FC),aug-cc-pVTZ # method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : QUEST5-1 # article : QUEST5-1

2
static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Naphthalene # Molecule : Naphthalene
# Comment : # Comment :
# code : # code :
# method : TBE(FC),aug-cc-pVTZ # method : TBE,aug-cc-pVTZ
# geom : CC3/cc-pVTZ # geom : CC3/cc-pVTZ
# article : QUEST5-1 # article : QUEST5-1

2
static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitroxyl # Molecule : Nitroxyl
# Comment : # Comment :
# code : # code :
# method : TBE(FC),aug-cc-pVTZ # method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : QUEST5-1 # article : QUEST5-1

2
static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-c3_TBE_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Streptocyanine-C3 # Molecule : Streptocyanine-C3
# Comment : # Comment :
# code : # code :
# method : TBE(FC),aug-cc-pVTZ # method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : QUEST5-1 # article : QUEST5-1

2
static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-c5_TBE_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Streptocyanine-C5 # Molecule : Streptocyanine-C5
# Comment : # Comment :
# code : # code :
# method : TBE(FC),aug-cc-pVTZ # method : TBE,aug-cc-pVTZ
# geom : CC3/cc-pVTZ # geom : CC3/cc-pVTZ
# article : QUEST5-1 # article : QUEST5-1

2
static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat → static/data/abs/thioacrolein_TBE_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Thioacrolein # Molecule : Thioacrolein
# Comment : # Comment :
# code : # code :
# method : TBE(FC),aug-cc-pVTZ # method : TBE,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ
# article : QUEST5-1 # article : QUEST5-1