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Fix diacetylene

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This commit is contained in:
Mickaël Véril 2020-02-10 16:24:27 +01:00
parent ea1a3306ee
commit 3392541191
5 changed files with 7 additions and 27 deletions
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3
static/data/abs/diacetylene_TBE(FC)_aug-cc-pVTZ.dat
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@ -9,3 +9,6 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 94.4 _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 94.1 _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.10 98.5 _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 98.2 _ false

3
static/data/abs/diacetylene_TBE_CBS.dat
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@ -9,3 +9,6 @@
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 5.32 94.4 _ false
1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 94.1 _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.13 98.5 _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 98.2 _ false

13
static/data/abs/î_TBE(FC)_aug-cc-pVTZ.dat
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@ -1,13 +0,0 @@
# Molecule : Î
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# 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 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 94.1 _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.10 98.5 _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 98.2 _ false

13
static/data/abs/î_TBE_CBS.dat
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@ -1,13 +0,0 @@
# Molecule : Î
# Comment :
# code :
# method : TBE,CBS
# geom : CC3,aug-cc-pVTZ
# 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 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.60 94.1 _ false
1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.13 98.5 _ false
1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.78 98.2 _ false

2
tools/data.tex
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@ -143,7 +143,7 @@ Cyclopropenethione &$^1A_2 (\Val; n \ra \pis)$ & & 89.6 & 3.41 & B & \
&$^3B_2 (\Val; \pi \ra \pis)$ & & 96.5 & 4.01 & D & \AVPZ & 4.04 \\
&$^3A_1 (\Val; \pi \ra \pis)$ & & 98.2 & 4.01 & D & \AVPZ & 4.01 \\
Diacetylene &$^1\Sigma_u^- (\Val; \pi \ra \pis)$ & & 94.4 & 5.33 & A & \AVPZ & 5.32 \\
Î &$^1\Delta_u (\Val; \pi \ra \pis)$ & & 94.1 & 5.61 & A & \AVPZ & 5.60 \\
&$^1\Delta_u (\Val; \pi \ra \pis)$ & & 94.1 & 5.61 & A & \AVPZ & 5.60 \\
&$^3\Sigma_u^+ (\Val; \pi \ra \pis)$ & & 98.5 & 4.10 & C & \AVPZ & 4.13 \\
&$^3\Delta_u (\Val; \pi \ra \pis)$ & & 98.2 & 4.78 & B &\AVPZ & 4.78 \\
Furan &$^1A_2 (\mathrm{R}; \pi \ra 3s)$ & & 93.8 & 6.09 &{\CCSDT}/\AVTZ &\AVQZ & 6.11 \\