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Add methylenecyclopropene

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Mickaël Véril 2020-02-04 15:06:57 +01:00
parent 69a4e66dd2
commit 3375225cdb
13 changed files with 199 additions and 17 deletions
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16
static/data/abs/methylenecyclopropene_CC3_6-31+G(d).dat Normal file
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# Molecule : Methylenecyclopropene
# Comment :
# code :
# method : CC3,6-31+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 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.65 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.97 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false

16
static/data/abs/methylenecyclopropene_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Methylenecyclopropene
# Comment :
# code :
# method : CC3,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 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.86 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false

16
static/data/abs/methylenecyclopropene_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Methylenecyclopropene
# Comment :
# code :
# method : CC3,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 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.44 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.95 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false

14
static/data/abs/methylenecyclopropene_CCSDTQ_6-31+G(d).dat Normal file
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# Molecule : Methylenecyclopropene
# Comment :
# code :
# method : CCSDTQ,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 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.66 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.98 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false

16
static/data/abs/methylenecyclopropene_CCSDT_6-31+G(d).dat Normal file
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# Molecule : Methylenecyclopropene
# Comment :
# code :
# method : CCSDT,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 B_2 (\pi \rightarrow \pi^\star) 4.37 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.66 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.98 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.18 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.50 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false

16
static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Methylenecyclopropene
# Comment :
# code :
# method : CCSDT,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 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.35 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.88 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.15 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.74 _ _ false

15
static/data/abs/methylenecyclopropene_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Methylenecyclopropene
# Comment :
# code :
# method : CCSDT,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 B_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.44 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.96 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.49 _ _ false

13
static/data/abs/methylenecyclopropene_Exp.$^e$_Litt..dat Normal file
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# Molecule : Methylenecyclopropene
# Comment :
# code :
# method : Exp.$^e$,Litt.
# 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 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.12 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.02 _ _ false

15
static/data/abs/methylenecyclopropene_FCI_6-31+G(d).dat Normal file
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# Molecule : Methylenecyclopropene
# Comment :
# code :
# method : FCI,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 B_2 (\pi \rightarrow \pi^\star) 4.32 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.92 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.20 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.44 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.67 _ _ false

16
static/data/abs/methylenecyclopropene_NEVPT2_aug-cc-pVTZ.dat Normal file
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# Molecule : Methylenecyclopropene
# Comment :
# code :
# method : NEVPT2,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 B_2 (\pi \rightarrow \pi^\star) 4.37 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.49 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.00 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.36 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.66 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false

15
static/data/abs/methylenecyclopropene_Th.$^c$_Litt..dat Normal file
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# Molecule : Methylenecyclopropene
# Comment :
# code :
# method : Th.$^c$,Litt.
# 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 B_2 (\pi \rightarrow \pi^\star) 4.13 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.32 _ _ false
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.83 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.24 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false

13
static/data/abs/methylenecyclopropene_Th.$^d$_Litt..dat Normal file
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# Molecule : Methylenecyclopropene
# Comment :
# code :
# method : Th.$^d$,Litt.
# 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 B_2 (\pi \rightarrow \pi^\star) 4.36 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.44 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.13 _ _ false

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static/data/data.tex
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@ -35,15 +35,15 @@
\newcommand{\exCI}{exCI}
\newcommand{\FCI}{FCI}
\newcommand{\Pop}{6-31+G(d)}
\newcommand{\AVDZ}{\emph{aug}-cc-pVDZ}
\newcommand{\AVTZ}{\emph{aug}-cc-pVTZ}
\newcommand{\DAVTZ}{d-\emph{aug}-cc-pVTZ}
\newcommand{\AVQZ}{\emph{aug}-cc-pVQZ}
\newcommand{\AVFZ}{\emph{aug}-cc-pV5Z}
\newcommand{\DAVQZ}{d-\emph{aug}-cc-pVQZ}
\newcommand{\TAVQZ}{t-\emph{aug}-cc-pVQZ}
\newcommand{\AVPZ}{\emph{aug}-cc-pV5Z}
\newcommand{\DAVPZ}{d-\emph{aug}-cc-pV5Z}
\newcommand{\AVDZ}{aug-cc-pVDZ}
\newcommand{\AVTZ}{aug-cc-pVTZ}
\newcommand{\DAVTZ}{d-aug-cc-pVTZ}
\newcommand{\AVQZ}{aug-cc-pVQZ}
\newcommand{\AVFZ}{aug-cc-pV5Z}
\newcommand{\DAVQZ}{d-aug-cc-pVQZ}
\newcommand{\TAVQZ}{t-aug-cc-pVQZ}
\newcommand{\AVPZ}{aug-cc-pV5Z}
\newcommand{\DAVPZ}{d-aug-cc-pV5Z}
\newcommand{\IneV}[1]{#1 eV}
\newcommand{\InAU}[1]{#1 a.u.}
\newcommand{\InAA}[1]{#1 \AA}
@ -57,12 +57,13 @@
\newcommand{\Pisa}{Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Moruzzi 3, 56124 Pisa, Italy}
\begin{tabular}{l|p{.5cm}p{1.0cm}p{1.2cm}p{1.4cm}|p{.5cm}p{1.0cm}p{1.2cm}p{1.4cm}|p{.5cm}p{1.0cm}p{1.2cm}|p{.5cm}|p{.5cm}|p{.6cm}p{.6cm}}
& \multicolumn{14}{c}{Cyanogen}\\
& \multicolumn{4}{c}{\Pop} & \multicolumn{4}{c}{\AVDZ}& \multicolumn{3}{c}{\AVTZ} & \multicolumn{1}{c}{\AVQZ} & \multicolumn{1}{c}{\AVPZ} & \multicolumn{1}{c}{Litt.}\\
State & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI} & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI}& {\CCT} & {\CCSDT} & {\NEV}& {\CCT} & {\CCT}& Exp.$^d$ \\
\hline
$^1\Sigma_u^-$ &6.62&6.63&6.62&6.58$\pm$0.03 &6.52&6.52&6.51&6.44$\pm$0.08 &6.39&6.40&6.32& 6.38 &6.38 &5.63\\
$^1\Delta_u$ &6.88&6.89&6.88&6.87$\pm$0.02 &6.77&6.78&6.77&6.74$\pm$0.04 &6.66&6.67&6.66& 6.64 &6.64 &5.99\\
$^3\Sigma_u^+$ &4.92&4.92&4.94&4.91$\pm$0.06 &4.89&4.89& &4.87$\pm$0.07 &4.90&4.89&4.88& 4.91 &4.91 &4.13\\
$^1\Sigma_u^-[\mathrm{F}]^c$ &5.27&5.28&5.26&5.31$\pm$0.05 &5.19&5.20&5.18&5.26$\pm$0.09 &5.06&5.07&4.97& 5.05 &5.05 & \\
& \multicolumn{12}{c}{Methylenecyclopropene}\\
& \multicolumn{4}{c}{\Pop} & \multicolumn{2}{c}{\AVDZ}& \multicolumn{3}{c}{\AVTZ} & \multicolumn{3}{c}{Litt.}\\
State & {\CCT} & {\CCSDT} & {\CCSDTQ} & {\FCI} & {\CCT} & {\CCSDT}& {\CCT} & {\CCSDT} & {\NEV}& Th.$^c$ & Th.$^d$ & Exp.$^e$\\
$^1B_2 (\pi \ra \pis)$ &4.38&4.37&4.34& 4.32$\pm$0.03 &4.32&4.31 &4.31&4.31 &4.37 &4.13&4.36 &4.01\\
$^1B_1 (\pi \ra 3s)$ &5.65&5.66&5.66& &5.35&5.35 &5.44&5.44 &5.49 &5.32&5.44 &5.12\\
$^1A_2 (\pi \ra 3p)$ &5.97&5.98&5.98& 5.92$\pm$0.10 &5.86&5.88 &5.95&5.96 &6.00 &5.83& &\\
$^1A_1(\pi \ra \pis)$ $^f$ &6.17&6.18&6.17& 6.20$\pm$0.01 &6.15&6.15 &6.13&6.13 &6.36 & &6.13 &6.02\\
$^3B_2 (\pi \ra \pis)$ &3.50&3.50& & 3.44$\pm$0.06 &3.49&3.49$^g$&3.50&3.49 &3.66 &3.24& &\\
$^3A_1 (\pi \ra \pis)$ &4.74&4.74& & 4.67$\pm$0.10 &4.74&4.74$^g$&4.74& &4.87 &4.52& &\\
\end{tabular}