From 07c8e3a0ab052a715a2e29e7d1c2cf883a9726f3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 5 Feb 2020 10:52:45 +0100 Subject: [PATCH] Add thiopropynal --- static/data/abs/thiopropynal_CC3_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/thiopropynal_Exp$^j$_Litt..dat | 12 ++++++++++++ static/data/abs/thiopropynal_FCI_6-31+G(d).dat | 11 +++++++++++ static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat | 12 ++++++++++++ 9 files changed, 106 insertions(+) create mode 100644 static/data/abs/thiopropynal_CC3_6-31+G(d).dat create mode 100644 static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat create mode 100644 static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat create mode 100644 static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thiopropynal_Exp$^j$_Litt..dat create mode 100644 static/data/abs/thiopropynal_FCI_6-31+G(d).dat create mode 100644 static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat diff --git a/static/data/abs/thiopropynal_CC3_6-31+G(d).dat b/static/data/abs/thiopropynal_CC3_6-31+G(d).dat new file mode 100644 index 00000000..350499be --- /dev/null +++ b/static/data/abs/thiopropynal_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# 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 A'' (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a6257777 --- /dev/null +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# 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 A'' (n \rightarrow \pi^\star) 2.09 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0b1e98e0 --- /dev/null +++ b/static/data/abs/thiopropynal_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# 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 A'' (n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat b/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..a9bcc01d --- /dev/null +++ b/static/data/abs/thiopropynal_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# 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 A'' (n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..caa66c6e --- /dev/null +++ b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# 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 A'' (n \rightarrow \pi^\star) 2.06 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cce9a571 --- /dev/null +++ b/static/data/abs/thiopropynal_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thiopropynal +# 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 A'' (n \rightarrow \pi^\star) 2.03 _ _ false diff --git a/static/data/abs/thiopropynal_Exp$^j$_Litt..dat b/static/data/abs/thiopropynal_Exp$^j$_Litt..dat new file mode 100644 index 00000000..18d73fac --- /dev/null +++ b/static/data/abs/thiopropynal_Exp$^j$_Litt..dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# Comment : +# code : +# method : Exp$^j$,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 A'' (n \rightarrow \pi^\star) 1.82 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.64 _ _ false diff --git a/static/data/abs/thiopropynal_FCI_6-31+G(d).dat b/static/data/abs/thiopropynal_FCI_6-31+G(d).dat new file mode 100644 index 00000000..c9e80e6c --- /dev/null +++ b/static/data/abs/thiopropynal_FCI_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Thiopropynal +# 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 A'' (n \rightarrow \pi^\star) 2.08 _ _ false diff --git a/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e53e6188 --- /dev/null +++ b/static/data/abs/thiopropynal_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# 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 A'' (n \rightarrow \pi^\star) 2.05 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.81 _ _ false