From 0dd4192e5ed86cd652475483a0aba37737bbfc79 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 11 Feb 2020 17:54:01 +0100 Subject: [PATCH] Add isobutene --- static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat | 13 +++++++++++++ static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat | 13 +++++++++++++ static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat | 13 +++++++++++++ static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat | 13 +++++++++++++ static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat | 13 +++++++++++++ 5 files changed, 65 insertions(+) create mode 100644 static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat create mode 100644 static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat create mode 100644 static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat diff --git a/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat b/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..552d15b6 --- /dev/null +++ b/static/data/abs/isobutene_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : CC3(FC),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(FC)_aug-cc-pVDZ.dat b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d46026d8 --- /dev/null +++ b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : CC3(FC),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(FC)_aug-cc-pVQZ.dat b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b6a07d59 --- /dev/null +++ b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# 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) 6.47 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false diff --git a/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..88579c64 --- /dev/null +++ b/static/data/abs/isobutene_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : CC3(FC),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_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..50dd34e2 --- /dev/null +++ b/static/data/abs/isobutene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Isobutene +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# 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) 6.49 _ _ 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