From 2e3414986485f1b6e9ac41a97287ed28ddd3452d Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 21 Jun 2021 14:43:56 +0200 Subject: [PATCH] Added optimized MOs --- mos/benzene_opt.mol | 14458 ++++++++++++++++++++++++++++++++++ mos/cyclopentadiene_opt.mol | 11183 ++++++++++++++++++++++++++ mos/furan_opt.mol | 9165 +++++++++++++++++++++ mos/imidazole_opt.mol | 9165 +++++++++++++++++++++ mos/pyrazine_opt.mol | 12150 ++++++++++++++++++++++++++++ mos/pyridazine_opt.mol | 12150 ++++++++++++++++++++++++++++ mos/pyridine_opt.mol | 13279 +++++++++++++++++++++++++++++++ mos/pyrimidine_opt.mol | 12150 ++++++++++++++++++++++++++++ mos/pyrrole_opt.mol | 10149 ++++++++++++++++++++++++ mos/tetrazine_opt.mol | 10042 +++++++++++++++++++++++ mos/thiophene_opt.mol | 9971 +++++++++++++++++++++++ mos/triazine_opt.mol | 11071 ++++++++++++++++++++++++++ 12 files changed, 134933 insertions(+) create mode 100644 mos/benzene_opt.mol create mode 100644 mos/cyclopentadiene_opt.mol create mode 100644 mos/furan_opt.mol create mode 100644 mos/imidazole_opt.mol create mode 100644 mos/pyrazine_opt.mol create mode 100644 mos/pyridazine_opt.mol create mode 100644 mos/pyridine_opt.mol create mode 100644 mos/pyrimidine_opt.mol create mode 100644 mos/pyrrole_opt.mol create mode 100644 mos/tetrazine_opt.mol create mode 100644 mos/thiophene_opt.mol create mode 100644 mos/triazine_opt.mol diff --git a/mos/benzene_opt.mol b/mos/benzene_opt.mol new file mode 100644 index 0000000..cb45fb6 --- /dev/null +++ b/mos/benzene_opt.mol @@ -0,0 +1,14458 @@ +[Molden Format] +[Atoms] Angs + C 1 6 0.0000000000 1.3925032909 0.0000000000 + C 2 6 -1.2059432273 0.6962516504 0.0000000000 + C 3 6 -1.2059432273 -0.6962516504 0.0000000000 + C 4 6 0.0000000000 -1.3925032909 0.0000000000 + C 5 6 1.2059432273 -0.6962516504 0.0000000000 + C 6 6 1.2059432273 0.6962516504 0.0000000000 + H 7 1 -2.1417169251 1.2365208396 0.0000000000 + H 8 1 -2.1417169251 -1.2365208396 0.0000000000 + H 9 1 0.0000000000 -2.4730416891 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