From 5624a86b949c6a9cf435135503b8429cdced9a54 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 11 Feb 2020 14:47:09 +0100 Subject: [PATCH] Add cyanogen --- static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat | 13 +++++++++++++ static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat | 13 +++++++++++++ static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat | 13 +++++++++++++ static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat | 13 +++++++++++++ static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat | 13 +++++++++++++ static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat | 13 +++++++++++++ static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat | 13 +++++++++++++ .../data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat | 13 +++++++++++++ static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat | 11 +++++++++++ static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat | 11 +++++++++++ static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat | 11 +++++++++++ static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat | 11 +++++++++++ .../data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat | 11 +++++++++++ 16 files changed, 192 insertions(+) create mode 100644 static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat create mode 100644 static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat create mode 100644 static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat create mode 100644 static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat create mode 100644 static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat create mode 100644 static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat create mode 100644 static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat create mode 100644 static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat create mode 100644 static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat create mode 100644 static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat create mode 100644 static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat create mode 100644 static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat create mode 100644 static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat diff --git a/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..1d033bec --- /dev/null +++ b/static/data/abs/cyanogen_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# 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 \Sigma_u^- _ 6.62 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.88 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..25fc7d3d --- /dev/null +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# 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 \Sigma_u^- _ 6.38 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.92 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..6d6ddf58 --- /dev/null +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# 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 \Sigma_u^- _ 6.52 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.77 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.89 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..a665bba0 --- /dev/null +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# 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 \Sigma_u^- _ 6.38 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1fdc3166 --- /dev/null +++ b/static/data/abs/cyanogen_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# 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 \Sigma_u^- _ 6.39 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.66 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.90 _ _ false diff --git a/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..7e72c01d --- /dev/null +++ b/static/data/abs/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# 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 \Sigma_u^- _ 6.38 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.64 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..940b7db6 --- /dev/null +++ b/static/data/abs/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# 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 \Sigma_u^- _ 6.38 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.65 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..9886a359 --- /dev/null +++ b/static/data/abs/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC3(Full),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 \Sigma_u^- _ 6.38 _ _ false + 1 1 A_1 1 1 \Delta_u _ 6.65 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.91 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat b/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..fe024174 --- /dev/null +++ b/static/data/fluo/cyanogen_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 \Sigma_u^- _ 5.27 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..72662903 --- /dev/null +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 \Sigma_u^- _ 5.04 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..0f30d67e --- /dev/null +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 \Sigma_u^- _ 5.19 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..ea611245 --- /dev/null +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c69b8c27 --- /dev/null +++ b/static/data/fluo/cyanogen_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 \Sigma_u^- _ 5.06 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..c5788f64 --- /dev/null +++ b/static/data/fluo/cyanogen_CC3(FC)_d-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..9d992b79 --- /dev/null +++ b/static/data/fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 \Sigma_u^- _ 5.05 _ _ false diff --git a/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..fab35f51 --- /dev/null +++ b/static/data/fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanogen +# Comment : +# code : +# method : CC3(Full),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_fluo %T1 f is unsafe + 1 1 A_1 1 1 \Sigma_u^- _ 5.05 _ _ false