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Fix Full FC in basis

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Mickaël Véril 2020-01-07 14:47:57 +01:00
parent 7349f30380
commit 1e6248812c
45 changed files with 54 additions and 54 deletions
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2
static/data/abs/ammonia_CC3_aug-cc-pVDZ(FC).dat → static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat
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# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ(FC) # method : CC3(FC),aug-cc-pVDZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/ammonia_CC3_aug-cc-pVQZ(FC).dat → static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat
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# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ(FC) # method : CC3(FC),aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/ammonia_CC3_aug-cc-pVTZ(FC).dat → static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat
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# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ(FC) # method : CC3(FC),aug-cc-pVTZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(FC).dat → static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVQZ(FC) # method : CC3(FC),d-aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/ammonia_CC3_d-aug-cc-pVTZ(FC).dat → static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVTZ(FC) # method : CC3(FC),d-aug-cc-pVTZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(FC).dat → static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : # code :
# method : CC3,t-aug-cc-pVQZ(FC) # method : CC3(FC),t-aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/ammonia_CC3_aug-cc-pV5Z(Full).dat → static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pV5Z(Full) # method : CC3(Full),aug-cc-pV5Z
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/ammonia_CC3_aug-cc-pVQZ(Full).dat → static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat
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# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ(Full) # method : CC3(Full),aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/ammonia_CC3_d-aug-cc-pV5Z(Full).dat → static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pV5Z(Full) # method : CC3(Full),d-aug-cc-pV5Z
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(Full).dat → static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVQZ(Full) # method : CC3(Full),d-aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(Full).dat → static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Ammonia # Molecule : Ammonia
# Comment : # Comment :
# code : # code :
# method : CC3,t-aug-cc-pVQZ(Full) # method : CC3(Full),t-aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ(FC).dat → static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat
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# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ(FC) # method : CC3(FC),aug-cc-pVDZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ(FC).dat → static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat
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# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ(FC) # method : CC3(FC),aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_chloride_CC3_aug-cc-pVTZ(FC).dat → static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat
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# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ(FC) # method : CC3(FC),aug-cc-pVTZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ(FC).dat → static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat
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# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVQZ(FC) # method : CC3(FC),d-aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVTZ(FC).dat → static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat
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# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVTZ(FC) # method : CC3(FC),d-aug-cc-pVTZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ(FC).dat → static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat
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# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : # code :
# method : CC3,t-aug-cc-pVQZ(FC) # method : CC3(FC),t-aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ(Full).dat → static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat
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# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ(Full) # method : CC3(Full),aug-cc-pV5Z
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_chloride_CC3_aug-cc-pV5Z(Full).dat → static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pV5Z(Full) # method : CC3(Full),aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pV5Z(Full).dat → static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pV5Z(Full) # method : CC3(Full),d-aug-cc-pV5Z
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_chloride_CC3_d-aug-cc-pVQZ(Full).dat → static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen chloride # Molecule : Hydrogen chloride
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVQZ(Full) # method : CC3(Full),d-aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

11
static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat Normal file
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@ -0,0 +1,11 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# method : CC3(Full),t-aug-cc-pVQZ
# geom :
# DOI :
# 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 \Pi (\mathrm{CT}) 7.87 _ _ false

11
static/data/abs/hydrogen_chloride_CC3_t-aug-cc-pVQZ(Full).dat
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@ -1,11 +0,0 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# method : CC3,t-aug-cc-pVQZ(Full)
# geom :
# DOI :
# 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 \Pi (\mathrm{CT}) 7.87 _ _ false

2
static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVDZ(FC).dat → static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ(FC) # method : CC3(FC),aug-cc-pVDZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ(FC).dat → static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ(FC) # method : CC3(FC),aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ(FC).dat → static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ(FC) # method : CC3(FC),aug-cc-pVTZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ(FC).dat → static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVQZ(FC) # method : CC3(FC),d-aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVTZ(FC).dat → static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVTZ(FC) # method : CC3(FC),d-aug-cc-pVTZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ(FC).dat → static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : # code :
# method : CC3,t-aug-cc-pVQZ(FC) # method : CC3(FC),t-aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_sulfide_CC3_aug-cc-pV5Z(Full).dat → static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pV5Z(Full) # method : CC3(Full),aug-cc-pV5Z
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ(Full).dat → static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ(Full) # method : CC3(Full),aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pV5Z(Full).dat → static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pV5Z.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pV5Z(Full) # method : CC3(Full),d-aug-cc-pV5Z
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_sulfide_CC3_d-aug-cc-pVQZ(Full).dat → static/data/abs/hydrogen_sulfide_CC3(Full)_d-aug-cc-pVQZ.dat
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# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVQZ(Full) # method : CC3(Full),d-aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/hydrogen_sulfide_CC3_t-aug-cc-pVQZ(Full).dat → static/data/abs/hydrogen_sulfide_CC3(Full)_t-aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide # Molecule : Hydrogen sulfide
# Comment : # Comment :
# code : # code :
# method : CC3,t-aug-cc-pVQZ(Full) # method : CC3(Full),t-aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/water_CC3_aug-cc-pVDZ(FC).dat → static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat
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# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVDZ(FC) # method : CC3(FC),aug-cc-pVDZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/water_CC3_aug-cc-pVQZ(FC).dat → static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat
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# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ(FC) # method : CC3(FC),aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/water_CC3_aug-cc-pVTZ(FC).dat → static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat
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# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVTZ(FC) # method : CC3(FC),aug-cc-pVTZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/water_CC3_d-aug-cc-pVQZ(FC).dat → static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat
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# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVQZ(FC) # method : CC3(FC),d-aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/water_CC3_d-aug-cc-pVTZ(FC).dat → static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat
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# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVTZ(FC) # method : CC3(FC),d-aug-cc-pVTZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/water_CC3_t-aug-cc-pVQZ(FC).dat → static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat
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# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : # code :
# method : CC3,t-aug-cc-pVQZ(FC) # method : CC3(FC),t-aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/water_CC3_aug-cc-pV5Z(Full).dat → static/data/abs/water_CC3(Full)_aug-cc-pV5Z.dat
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# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pV5Z(Full) # method : CC3(Full),aug-cc-pV5Z
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/water_CC3_aug-cc-pVQZ(Full).dat → static/data/abs/water_CC3(Full)_aug-cc-pVQZ.dat
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@ -1,7 +1,7 @@
# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : # code :
# method : CC3,aug-cc-pVQZ(Full) # method : CC3(Full),aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/water_CC3_d-aug-cc-pV5Z(Full).dat → static/data/abs/water_CC3(Full)_d-aug-cc-pV5Z.dat
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@ -1,7 +1,7 @@
# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pV5Z(Full) # method : CC3(Full),d-aug-cc-pV5Z
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/water_CC3_d-aug-cc-pVQZ(Full).dat → static/data/abs/water_CC3(Full)_d-aug-cc-pVQZ.dat
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# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : # code :
# method : CC3,d-aug-cc-pVQZ(Full) # method : CC3(Full),d-aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :

2
static/data/abs/water_CC3_t-aug-cc-pVQZ(Full).dat → static/data/abs/water_CC3(Full)_t-aug-cc-pVQZ.dat
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# Molecule : Water # Molecule : Water
# Comment : # Comment :
# code : # code :
# method : CC3,t-aug-cc-pVQZ(Full) # method : CC3(Full),t-aug-cc-pVQZ
# geom : # geom :
# DOI : # DOI :