From 4b22e63b98d0c96e0e81d3f75ea777335cb8659c Mon Sep 17 00:00:00 2001 From: kossoski Date: Sat, 22 May 2021 16:42:53 +0200 Subject: [PATCH] PES of N2 complete --- N2_cc-pvdz/pes_s4.e8.dat | 16 ++++++++++++++++ N2_cc-pvdz/pes_s4.e9.dat | 1 + N2_cc-pvdz/pes_s6.e9.dat | 2 +- N2_cc-pvdz/pes_s8.e4.dat | 1 + N2_cc-pvdz/pes_s8.e5.dat | 2 +- 5 files changed, 20 insertions(+), 2 deletions(-) diff --git a/N2_cc-pvdz/pes_s4.e8.dat b/N2_cc-pvdz/pes_s4.e8.dat index a61b3e4..82cc016 100644 --- a/N2_cc-pvdz/pes_s4.e8.dat +++ b/N2_cc-pvdz/pes_s4.e8.dat @@ -7,6 +7,7 @@ 1.0 -109.21725518 1.05 -109.25148058 1.1 -109.26441726 +1.15 -109.26232358 1.2 -109.24988235 1.3 -109.20715868 1.4 -109.15503367 @@ -21,3 +22,18 @@ 2.3 -108.91279105 2.4 -108.90811597 2.5 -108.90458674 +2.6 -108.90195593 +2.7 -108.90000268 +2.8 -108.89854722 +2.9 -108.89746146 +3.0 -108.89664832 +3.1 -108.89603585 +3.2 -108.89556963 +3.3 -108.89520946 +3.4 -108.89492672 +3.5 -108.89469779 +3.6 -108.89450609 +3.7 -108.89433784 +3.8 -108.89418247 +3.9 -108.89403592 +4.0 -108.89390487 diff --git a/N2_cc-pvdz/pes_s4.e9.dat b/N2_cc-pvdz/pes_s4.e9.dat index 364ac59..0a5d938 100644 --- a/N2_cc-pvdz/pes_s4.e9.dat +++ b/N2_cc-pvdz/pes_s4.e9.dat @@ -23,6 +23,7 @@ 2.4 -108.91162270 2.5 -108.90459687 2.6 -108.90196735 +2.7 -108.90001508 2.8 -108.89856047 2.9 -108.89747546 3.0 -108.89666295 diff --git a/N2_cc-pvdz/pes_s6.e9.dat b/N2_cc-pvdz/pes_s6.e9.dat index e834871..335a30e 100644 --- a/N2_cc-pvdz/pes_s6.e9.dat +++ b/N2_cc-pvdz/pes_s6.e9.dat @@ -35,5 +35,5 @@ 3.6 -108.93824055 3.7 -108.93811191 3.8 -108.93798678 -3.9 -108.93786949 +3.9 -108.93786552 4.0 -108.93775594 diff --git a/N2_cc-pvdz/pes_s8.e4.dat b/N2_cc-pvdz/pes_s8.e4.dat index e3a47f1..ca942f8 100644 --- a/N2_cc-pvdz/pes_s8.e4.dat +++ b/N2_cc-pvdz/pes_s8.e4.dat @@ -20,6 +20,7 @@ 2.1 -108.92471349 2.2 -108.91236384 2.3 -108.90271164 +2.4 -108.89500345 2.5 -108.88872473 2.6 -108.88352915 2.7 -108.87918480 diff --git a/N2_cc-pvdz/pes_s8.e5.dat b/N2_cc-pvdz/pes_s8.e5.dat index bb8a543..e0f6a56 100644 --- a/N2_cc-pvdz/pes_s8.e5.dat +++ b/N2_cc-pvdz/pes_s8.e5.dat @@ -27,7 +27,7 @@ 2.8 -108.91628780 2.9 -108.91455893 3.0 -108.91307324 -3.1 -108.91207280 +3.1 -108.91181565 3.2 -108.91072751 3.3 -108.90978762 3.4 -108.90896498