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Add diacetylene

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This commit is contained in:
Mickaël Véril 2020-02-11 14:49:16 +01:00
parent 5624a86b94
commit f72d203ad0
8 changed files with 112 additions and 0 deletions
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14
static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat Normal file
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# Molecule : Diacetylene
# Comment :
# code :
# method : CC3(FC),6-31+G(d)
# 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 \Sigma_u^- _ 5.57 _ _ false
1 1 A_1 1 1 \Delta_u _ 5.83 _ _ false
1 1 A_1 1 3 \Sigma_u^+ _ 4.07 _ _ false
1 1 A_1 1 3 \Delta_u _ 4.93 _ _ false

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static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat Normal file
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# Molecule : Diacetylene
# Comment :
# code :
# method : CC3(FC),aug-cc-pV5Z
# 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 \Sigma_u^- _ 5.33 _ _ false
1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false
1 1 A_1 1 3 \Sigma_u^+ _ 4.11 _ _ false
1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false

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static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Diacetylene
# Comment :
# code :
# method : CC3(FC),aug-cc-pVDZ
# 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 \Sigma_u^- _ 5.44 _ _ false
1 1 A_1 1 1 \Delta_u _ 5.69 _ _ false
1 1 A_1 1 3 \Sigma_u^+ _ 4.06 _ _ false
1 1 A_1 1 3 \Delta_u _ 4.86 _ _ false

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static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Diacetylene
# Comment :
# code :
# method : CC3(FC),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 \Sigma_u^- _ 5.33 _ _ false
1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false
1 1 A_1 1 3 \Sigma_u^+ _ 4.10 _ _ false
1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false

14
static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Diacetylene
# Comment :
# code :
# method : CC3(FC),aug-cc-pVTZ
# 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 \Sigma_u^- _ 5.34 _ _ false
1 1 A_1 1 1 \Delta_u _ 5.61 _ _ false
1 1 A_1 1 3 \Sigma_u^+ _ 4.08 _ _ false
1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false

14
static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Diacetylene
# Comment :
# code :
# method : CC3(FC),d-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 \Sigma_u^- _ 5.33 _ _ false
1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false
1 1 A_1 1 3 \Sigma_u^+ _ 4.10 _ _ false
1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false

14
static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Diacetylene
# Comment :
# code :
# method : CC3(Full),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 \Sigma_u^- _ 5.34 _ _ false
1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false
1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false
1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false

14
static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Diacetylene
# Comment :
# code :
# method : CC3(Full),d-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 \Sigma_u^- _ 5.34 _ _ false
1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false
1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false
1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false