From a879e34ad91a2d4fc0d72f22fefacfa454e01949 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 11 Feb 2020 17:31:21 +0100 Subject: [PATCH] Add methylenecyclopropene --- .../methylenecyclopropene_CC3(FC)_6-31+G(d).dat | 16 ++++++++++++++++ ...methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat | 16 ++++++++++++++++ ...methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat | 16 ++++++++++++++++ ...methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat | 16 ++++++++++++++++ ...methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat | 16 ++++++++++++++++ ...thylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat | 16 ++++++++++++++++ ...thylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat | 16 ++++++++++++++++ 7 files changed, 112 insertions(+) create mode 100644 static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat create mode 100644 static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat create mode 100644 static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat create mode 100644 static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat create mode 100644 static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat b/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..5e0527ff --- /dev/null +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# 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_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 diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..1d73ac1c --- /dev/null +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : CC3(FC),aug-cc-pV5Z +# 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) 5.47 _ _ 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) 6.04 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.51 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.75 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..dc8db996 --- /dev/null +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# 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_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 diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..cc9f2ac3 --- /dev/null +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# 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_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.47 _ _ 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) 6.09 _ _ 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) 4.75 _ _ false diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..81219b2f --- /dev/null +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# 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_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 diff --git a/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..c9c4bd73 --- /dev/null +++ b/static/data/abs/methylenecyclopropene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# Comment : +# code : +# method : CC3(FC),d-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_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.46 _ _ 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) 5.98 _ _ 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 diff --git a/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..f83d2f3c --- /dev/null +++ b/static/data/abs/methylenecyclopropene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Methylenecyclopropene +# 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_2 (\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.48 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.99 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ 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