From 28ecf30f80de85f22f675211f1e8859f9912bd42 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 5 Feb 2020 10:22:01 +0100 Subject: [PATCH] Add isobutene --- static/data/abs/isobutene_CC3_6-31+G(d).dat | 13 +++++++++++++ static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat | 13 +++++++++++++ static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat | 13 +++++++++++++ static/data/abs/isobutene_CCSDT_6-31+G(d).dat | 13 +++++++++++++ static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat | 13 +++++++++++++ static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/abs/isobutene_Exp.$^f$_Litt..dat | 12 ++++++++++++ static/data/abs/isobutene_Exp.$^g$_Litt..dat | 13 +++++++++++++ static/data/abs/isobutene_FCI_6-31+G(d).dat | 13 +++++++++++++ static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat | 13 +++++++++++++ static/data/abs/isobutene_Th.$^e$_Litt..dat | 12 ++++++++++++ 11 files changed, 140 insertions(+) create mode 100644 static/data/abs/isobutene_CC3_6-31+G(d).dat create mode 100644 static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat create mode 100644 static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/isobutene_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat create mode 100644 static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/abs/isobutene_Exp.$^f$_Litt..dat create mode 100644 static/data/abs/isobutene_Exp.$^g$_Litt..dat create mode 100644 static/data/abs/isobutene_FCI_6-31+G(d).dat create mode 100644 static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/isobutene_Th.$^e$_Litt..dat diff --git a/static/data/abs/isobutene_CC3_6-31+G(d).dat b/static/data/abs/isobutene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..1670d9dd --- /dev/null +++ b/static/data/abs/isobutene_CC3_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# 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_1 (\pi \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false diff --git a/static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat b/static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e8b81d30 --- /dev/null +++ b/static/data/abs/isobutene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# 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_1 (\pi \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ce3cdfc5 --- /dev/null +++ b/static/data/abs/isobutene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# 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_1 (\pi \rightarrow 3s) 6.45 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/isobutene_CCSDT_6-31+G(d).dat b/static/data/abs/isobutene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..cff7d445 --- /dev/null +++ b/static/data/abs/isobutene_CCSDT_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# 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_1 (\pi \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.17 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..157bfe45 --- /dev/null +++ b/static/data/abs/isobutene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# 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_1 (\pi \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d31b87f5 --- /dev/null +++ b/static/data/abs/isobutene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Isobutene +# 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_1 (\pi \rightarrow 3s) 6.46 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.01 _ _ false diff --git a/static/data/abs/isobutene_Exp.$^f$_Litt..dat b/static/data/abs/isobutene_Exp.$^f$_Litt..dat new file mode 100644 index 00000000..db3ef606 --- /dev/null +++ b/static/data/abs/isobutene_Exp.$^f$_Litt..dat @@ -0,0 +1,12 @@ +# Molecule : Isobutene +# 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 B_1 (\pi \rightarrow 3s) 6.15 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.21 _ _ false diff --git a/static/data/abs/isobutene_Exp.$^g$_Litt..dat b/static/data/abs/isobutene_Exp.$^g$_Litt..dat new file mode 100644 index 00000000..a51639ac --- /dev/null +++ b/static/data/abs/isobutene_Exp.$^g$_Litt..dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# 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_1 (\pi \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 6.71 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.3 _ _ false diff --git a/static/data/abs/isobutene_FCI_6-31+G(d).dat b/static/data/abs/isobutene_FCI_6-31+G(d).dat new file mode 100644 index 00000000..596e63d7 --- /dev/null +++ b/static/data/abs/isobutene_FCI_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# 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_1 (\pi \rightarrow 3s) 6.78 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.16 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false diff --git a/static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1b93d383 --- /dev/null +++ b/static/data/abs/isobutene_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# 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_1 (\pi \rightarrow 3s) 6.63 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/isobutene_Th.$^e$_Litt..dat b/static/data/abs/isobutene_Th.$^e$_Litt..dat new file mode 100644 index 00000000..ac15102a --- /dev/null +++ b/static/data/abs/isobutene_Th.$^e$_Litt..dat @@ -0,0 +1,12 @@ +# Molecule : Isobutene +# 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 B_1 (\pi \rightarrow 3s) 6.40 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 6.96 _ _ false