mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-25 21:51:51 +02:00
Delete all Th and Theo
This commit is contained in:
parent
a650004aa9
commit
288a0a8650
@ -1,12 +0,0 @@
|
||||
# Molecule : Acetaldehyde
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Theo.,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 A'' (n \rightarrow \pi^\star) 4.29 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.97 _ _ false
|
@ -1,15 +0,0 @@
|
||||
# Molecule : Acetylene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Th.$^b$,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 \Sigma_u^- (\pi \rightarrow \pi^\star) 6.96 _ _ false
|
||||
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.3 _ _ false
|
||||
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.26 _ _ false
|
||||
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.2 _ _ false
|
||||
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 6.9 _ _ false
|
@ -1,15 +0,0 @@
|
||||
# Molecule : Acetylene
|
||||
# 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 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.1 _ _ false
|
||||
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 7.43 _ _ false
|
||||
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 5.58 _ _ false
|
||||
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 6.41 _ _ false
|
||||
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 7.05 _ _ false
|
@ -1,14 +0,0 @@
|
||||
# Molecule : Cyclopropene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Theo.,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_1 (\sigma \rightarrow \pi^\star) 6.89 _ _ false
|
||||
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.11 _ _ false
|
||||
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false
|
||||
1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.4 _ _ false
|
@ -1,16 +0,0 @@
|
||||
# Molecule : Diazomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Theo.,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 A_2 (\pi \rightarrow \pi^\star) 3.21 _ _ false
|
||||
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.33 _ _ false
|
||||
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.85 _ _ false
|
||||
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.92 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.97 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow 3p) 7.02 _ _ false
|
@ -1,16 +0,0 @@
|
||||
# Molecule : Formamide
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Theo.,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 A'' (n \rightarrow \pi^\star) 5.63 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.62 _ _ false
|
||||
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.22 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3p) 7.66 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.34 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.74 _ _ false
|
@ -1,16 +0,0 @@
|
||||
# Molecule : Ketene
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Theo.,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 A_2 (\pi \rightarrow \pi^\star) 3.74 _ _ false
|
||||
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.82 _ _ false
|
||||
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.0 _ _ false
|
||||
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.62 _ _ false
|
||||
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.42 _ _ false
|
||||
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.69 _ _ false
|
@ -1,11 +0,0 @@
|
||||
# Molecule : Methanimine
|
||||
# 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 A'' (n \rightarrow \pi^\star) 5.32 _ _ false
|
@ -1,11 +0,0 @@
|
||||
# Molecule : Methanimine
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Th.$^e$,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 A'' (n \rightarrow \pi^\star) 5.18 _ _ false
|
@ -1,15 +0,0 @@
|
||||
# Molecule : Nitrosomethane
|
||||
# Comment :
|
||||
# code :
|
||||
# method : Theo.,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 A'' (n \rightarrow \pi^\star) 1.76 _ _ false
|
||||
1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 4.96 _ _ false
|
||||
1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.54 _ _ false
|
||||
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.42 _ _ false
|
||||
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.55 _ _ false
|
Loading…
Reference in New Issue
Block a user