From f549c62d5cd0903bfb9717f00ab252daaea7eb03 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 29 Nov 2022 14:50:23 +0100 Subject: [PATCH] 2T geometry --- mol/2T.xyz | 24 ++++++++++++++++++++++++ 1 file changed, 24 insertions(+) create mode 100644 mol/2T.xyz diff --git a/mol/2T.xyz b/mol/2T.xyz new file mode 100644 index 0000000..f3351a5 --- /dev/null +++ b/mol/2T.xyz @@ -0,0 +1,24 @@ +22 +2T B3LYP/cc-pvdz geometry +N 0.000000 0.009080 0.000000 +C 1.224802 0.716230 0.000000 +C -1.224802 0.716230 0.000000 +C 2.437473 -0.010534 0.000000 +C -2.437473 -0.010534 0.000000 +H 3.363630 0.562441 0.000000 +H -3.363630 0.562441 0.000000 +C 1.201735 2.129808 0.000000 +C -1.201735 2.129808 0.000000 +H 2.161023 2.645400 0.000000 +H -2.161023 2.645400 0.000000 +C 0.000000 2.821547 0.000000 +H 0.000000 3.914218 0.000000 +C 0.000000 -1.405179 0.000000 +C 2.435666 -1.397141 0.000000 +C -2.435666 -1.397141 0.000000 +H 3.381943 -1.943483 0.000000 +H -3.381943 -1.943483 0.000000 +C 1.235729 -2.091996 0.000000 +C -1.235729 -2.091996 0.000000 +H 1.202592 -3.180558 0.000000 +H -1.202592 -3.180558 0.000000