From 84f8aa7797ff2dcd03928f0c762cff95337c636a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 11 Feb 2020 14:17:17 +0100 Subject: [PATCH] Add cyanoacetylene --- .../data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat | 14 ++++++++++++++ .../abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat | 14 ++++++++++++++ .../abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat | 14 ++++++++++++++ .../abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat | 14 ++++++++++++++ .../abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat | 14 ++++++++++++++ .../abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat | 14 ++++++++++++++ .../abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat | 14 ++++++++++++++ .../abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat | 14 ++++++++++++++ .../data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat | 11 +++++++++++ .../fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat | 11 +++++++++++ .../fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat | 11 +++++++++++ .../fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat | 11 +++++++++++ .../fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat | 11 +++++++++++ 13 files changed, 167 insertions(+) create mode 100644 static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat create mode 100644 static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat create mode 100644 static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat create mode 100644 static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat create mode 100644 static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat create mode 100644 static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat create mode 100644 static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat create mode 100644 static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat create mode 100644 static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat create mode 100644 static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..43316d95 --- /dev/null +++ b/static/data/abs/cyanoacetylene_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# 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^- _ 6.02 _ _ false + 1 1 A_1 1 1 \Delta _ 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.44 _ _ false + 1 1 A_1 1 3 \Delta _ 5.35 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..097a60f7 --- /dev/null +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# 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^- _ 5.79 _ _ false + 1 1 A_1 1 1 \Delta _ 6.06 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.47 _ _ false + 1 1 A_1 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..cda28496 --- /dev/null +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# 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^- _ 5.92 _ _ false + 1 1 A_1 1 1 \Delta _ 6.17 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.43 _ _ false + 1 1 A_1 1 3 \Delta _ 5.28 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..1d78235f --- /dev/null +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# 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^- _ 5.79 _ _ false + 1 1 A_1 1 1 \Delta _ 6.06 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 A_1 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..06cfc84c --- /dev/null +++ b/static/data/abs/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# 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^- _ 5.80 _ _ false + 1 1 A_1 1 1 \Delta _ 6.08 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false + 1 1 A_1 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..061f40b8 --- /dev/null +++ b/static/data/abs/cyanoacetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# 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^- _ 5.79 _ _ false + 1 1 A_1 1 1 \Delta _ 6.06 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 A_1 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3d93f123 --- /dev/null +++ b/static/data/abs/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# 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^- _ 5.79 _ _ false + 1 1 A_1 1 1 \Delta _ 6.07 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 A_1 1 3 \Delta _ 5.21 _ _ false diff --git a/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..da285a16 --- /dev/null +++ b/static/data/abs/cyanoacetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# 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^- _ 5.79 _ _ false + 1 1 A_1 1 1 \Delta _ 6.07 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 A_1 1 3 \Delta _ 5.21 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..0069901b --- /dev/null +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# 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 A'' _ 3.70 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..44f28329 --- /dev/null +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# 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 A'' _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..f5998dcf --- /dev/null +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# 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 A'' _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a7093a2a --- /dev/null +++ b/static/data/fluo/cyanoacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# 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 A'' _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b11210d7 --- /dev/null +++ b/static/data/fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# 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 A'' _ 3.54 _ _ false