From 7dee833add7f3a1590f99b161e1359b8f89eda4c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 5 Feb 2020 10:54:59 +0100 Subject: [PATCH] Add furan --- static/data/abs/furan_CC3_6-31+G(d).dat | 20 ++++++++++++++++++++ static/data/abs/furan_CC3_aug-cc-pVDZ.dat | 20 ++++++++++++++++++++ static/data/abs/furan_CC3_aug-cc-pVTZ.dat | 20 ++++++++++++++++++++ static/data/abs/furan_CCSDT_6-31+G(d).dat | 20 ++++++++++++++++++++ static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat | 20 ++++++++++++++++++++ static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat | 15 +++++++++++++++ static/data/abs/furan_Exp.$^f$_Litt..dat | 15 +++++++++++++++ static/data/abs/furan_Exp.$^g$_Litt..dat | 14 ++++++++++++++ static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat | 20 ++++++++++++++++++++ static/data/abs/furan_Th.$^a$_Litt..dat | 20 ++++++++++++++++++++ static/data/abs/furan_Th.$^b$_Litt..dat | 16 ++++++++++++++++ static/data/abs/furan_Th.$^c$_Litt..dat | 20 ++++++++++++++++++++ static/data/abs/furan_Th.$^d$_Litt..dat | 16 ++++++++++++++++ static/data/abs/furan_Th.$^e$_Litt..dat | 15 +++++++++++++++ 14 files changed, 251 insertions(+) create mode 100644 static/data/abs/furan_CC3_6-31+G(d).dat create mode 100644 static/data/abs/furan_CC3_aug-cc-pVDZ.dat create mode 100644 static/data/abs/furan_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/furan_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat create mode 100644 static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/abs/furan_Exp.$^f$_Litt..dat create mode 100644 static/data/abs/furan_Exp.$^g$_Litt..dat create mode 100644 static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/furan_Th.$^a$_Litt..dat create mode 100644 static/data/abs/furan_Th.$^b$_Litt..dat create mode 100644 static/data/abs/furan_Th.$^c$_Litt..dat create mode 100644 static/data/abs/furan_Th.$^d$_Litt..dat create mode 100644 static/data/abs/furan_Th.$^e$_Litt..dat diff --git a/static/data/abs/furan_CC3_6-31+G(d).dat b/static/data/abs/furan_CC3_6-31+G(d).dat new file mode 100644 index 00000000..640a5a35 --- /dev/null +++ b/static/data/abs/furan_CC3_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# 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 A_2 (\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.76 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.69 _ _ false diff --git a/static/data/abs/furan_CC3_aug-cc-pVDZ.dat b/static/data/abs/furan_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..5052a775 --- /dev/null +++ b/static/data/abs/furan_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# 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 A_2 (\pi \rightarrow 3s) 6.00 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false diff --git a/static/data/abs/furan_CC3_aug-cc-pVTZ.dat b/static/data/abs/furan_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b2c92a4b --- /dev/null +++ b/static/data/abs/furan_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# 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 A_2 (\pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.23 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.59 _ _ false diff --git a/static/data/abs/furan_CCSDT_6-31+G(d).dat b/static/data/abs/furan_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..fa9a547c --- /dev/null +++ b/static/data/abs/furan_CCSDT_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# 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 A_2 (\pi \rightarrow 3s) 6.28 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.77 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.54 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.19 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.71 _ _ false diff --git a/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e955ccc2 --- /dev/null +++ b/static/data/abs/furan_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# 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 A_2 (\pi \rightarrow 3s) 6.00 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false diff --git a/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..43144dcc --- /dev/null +++ b/static/data/abs/furan_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Furan +# 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 A_2 (\pi \rightarrow 3s) 6.09 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/furan_Exp.$^f$_Litt..dat b/static/data/abs/furan_Exp.$^f$_Litt..dat new file mode 100644 index 00000000..de50f1b3 --- /dev/null +++ b/static/data/abs/furan_Exp.$^f$_Litt..dat @@ -0,0 +1,15 @@ +# Molecule : Furan +# Comment : +# code : +# method : Exp.$^f$,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 3s) 5.91 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.04 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.47 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.61 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.75 _ _ false diff --git a/static/data/abs/furan_Exp.$^g$_Litt..dat b/static/data/abs/furan_Exp.$^g$_Litt..dat new file mode 100644 index 00000000..0f9616b8 --- /dev/null +++ b/static/data/abs/furan_Exp.$^g$_Litt..dat @@ -0,0 +1,14 @@ +# Molecule : Furan +# Comment : +# code : +# method : Exp.$^g$,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) 6.06 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.0 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.2 _ _ false diff --git a/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..69e29698 --- /dev/null +++ b/static/data/abs/furan_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# 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 A_2 (\pi \rightarrow 3s) 6.28 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.71 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.68 _ _ false diff --git a/static/data/abs/furan_Th.$^a$_Litt..dat b/static/data/abs/furan_Th.$^a$_Litt..dat new file mode 100644 index 00000000..e1e13531 --- /dev/null +++ b/static/data/abs/furan_Th.$^a$_Litt..dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# Comment : +# code : +# method : Th.$^a$,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 3s) 5.92 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.04 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.48 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.86 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.42 _ _ false diff --git a/static/data/abs/furan_Th.$^b$_Litt..dat b/static/data/abs/furan_Th.$^b$_Litt..dat new file mode 100644 index 00000000..a0fb2c56 --- /dev/null +++ b/static/data/abs/furan_Th.$^b$_Litt..dat @@ -0,0 +1,16 @@ +# Molecule : Furan +# 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 A_2 (\pi \rightarrow 3s) 6.13 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.68 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.79 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.91 _ _ false diff --git a/static/data/abs/furan_Th.$^c$_Litt..dat b/static/data/abs/furan_Th.$^c$_Litt..dat new file mode 100644 index 00000000..39cbf282 --- /dev/null +++ b/static/data/abs/furan_Th.$^c$_Litt..dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# 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 A_2 (\pi \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.61 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.26 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.89 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.41 _ _ false diff --git a/static/data/abs/furan_Th.$^d$_Litt..dat b/static/data/abs/furan_Th.$^d$_Litt..dat new file mode 100644 index 00000000..85fc8761 --- /dev/null +++ b/static/data/abs/furan_Th.$^d$_Litt..dat @@ -0,0 +1,16 @@ +# Molecule : Furan +# 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_2 (\pi \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.60 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.72 _ _ false diff --git a/static/data/abs/furan_Th.$^e$_Litt..dat b/static/data/abs/furan_Th.$^e$_Litt..dat new file mode 100644 index 00000000..63d2d6bd --- /dev/null +++ b/static/data/abs/furan_Th.$^e$_Litt..dat @@ -0,0 +1,15 @@ +# Molecule : Furan +# 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_2 (\pi \rightarrow 3s) 6.10 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.36 _ _ false