From 78e97e2df19c8f6b2ed2e13ba6a73098fad7c935 Mon Sep 17 00:00:00 2001 From: kossoski Date: Thu, 20 May 2021 10:50:08 +0200 Subject: [PATCH] update PESs of N2 --- N2_cc-pvdz/pes_s0.e10.dat | 2 +- N2_cc-pvdz/pes_s10.e5.dat | 78 +++++++++++++++++++-------------------- N2_cc-pvdz/pes_s10.e6.dat | 39 ++++++++++++++++++++ N2_cc-pvdz/pes_s10.e7.dat | 39 ++++++++++++++++++++ N2_cc-pvdz/pes_s10.e8.dat | 39 ++++++++++++++++++++ N2_cc-pvdz/pes_s10.e9.dat | 39 ++++++++++++++++++++ N2_cc-pvdz/pes_s2.e10.dat | 6 +-- N2_cc-pvdz/pes_s2.e3.dat | 2 +- N2_cc-pvdz/pes_s2.e6.dat | 4 +- N2_cc-pvdz/pes_s4.e10.dat | 31 ++++++++++++++-- N2_cc-pvdz/pes_s4.e2.dat | 36 +++++++++--------- N2_cc-pvdz/pes_s4.e3.dat | 42 ++++++++++----------- N2_cc-pvdz/pes_s4.e4.dat | 36 +++++++++--------- N2_cc-pvdz/pes_s4.e5.dat | 32 ++++++++-------- N2_cc-pvdz/pes_s4.e6.dat | 19 ++++++++-- N2_cc-pvdz/pes_s4.e7.dat | 27 +++++++++++++- N2_cc-pvdz/pes_s4.e8.dat | 23 +++--------- N2_cc-pvdz/pes_s4.e9.dat | 28 ++++++++++++-- N2_cc-pvdz/pes_s6.e10.dat | 39 ++++++++++++++++++++ N2_cc-pvdz/pes_s6.e3.dat | 44 +++++++++++----------- N2_cc-pvdz/pes_s6.e4.dat | 26 +++++++------ N2_cc-pvdz/pes_s6.e5.dat | 76 +++++++++++++++++++------------------- N2_cc-pvdz/pes_s6.e6.dat | 68 +++++++++++++++++++--------------- N2_cc-pvdz/pes_s6.e7.dat | 64 +++++++++++++++++++------------- N2_cc-pvdz/pes_s6.e8.dat | 39 ++++++++++++++++++++ N2_cc-pvdz/pes_s6.e9.dat | 39 ++++++++++++++++++++ N2_cc-pvdz/pes_s8.e10.dat | 39 ++++++++++++++++++++ N2_cc-pvdz/pes_s8.e4.dat | 59 +++++++++++++++-------------- N2_cc-pvdz/pes_s8.e5.dat | 78 +++++++++++++++++++-------------------- N2_cc-pvdz/pes_s8.e6.dat | 43 +++++++++++++++++++-- N2_cc-pvdz/pes_s8.e7.dat | 43 +++++++++++++++++++-- N2_cc-pvdz/pes_s8.e8.dat | 39 ++++++++++++++++++++ N2_cc-pvdz/pes_s8.e9.dat | 39 ++++++++++++++++++++ 33 files changed, 908 insertions(+), 349 deletions(-) create mode 100644 N2_cc-pvdz/pes_s10.e6.dat create mode 100644 N2_cc-pvdz/pes_s10.e7.dat create mode 100644 N2_cc-pvdz/pes_s10.e8.dat create mode 100644 N2_cc-pvdz/pes_s10.e9.dat create mode 100644 N2_cc-pvdz/pes_s6.e10.dat create mode 100644 N2_cc-pvdz/pes_s6.e8.dat create mode 100644 N2_cc-pvdz/pes_s6.e9.dat create mode 100644 N2_cc-pvdz/pes_s8.e10.dat create mode 100644 N2_cc-pvdz/pes_s8.e8.dat create mode 100644 N2_cc-pvdz/pes_s8.e9.dat diff --git a/N2_cc-pvdz/pes_s0.e10.dat b/N2_cc-pvdz/pes_s0.e10.dat index ebb5023..94a6583 100644 --- a/N2_cc-pvdz/pes_s0.e10.dat +++ b/N2_cc-pvdz/pes_s0.e10.dat @@ -28,7 +28,7 @@ 2.9 -108.64862233 3.0 -108.64754721 3.1 -108.64672782 -3.2 -108.64609785 +3.2 -108.64609784 3.3 -108.64559652 3.4 -108.64519488 3.5 -108.64485487 diff --git a/N2_cc-pvdz/pes_s10.e5.dat b/N2_cc-pvdz/pes_s10.e5.dat index b9259fc..9860f41 100644 --- a/N2_cc-pvdz/pes_s10.e5.dat +++ b/N2_cc-pvdz/pes_s10.e5.dat @@ -1,39 +1,39 @@ -0.7 -107.84569821 -0.75 -108.32223678 -0.8 -108.66047564 -0.85 -108.89672821 -0.9 -109.05766160 -0.95 -109.16306477 -1.0 -109.22771785 -1.05 -109.26275287 -1.1 -109.27652199 -1.15 -109.27531998 -1.2 -109.26382281 -1.3 -109.22292268 -1.4 -109.17211125 -1.5 -109.12103206 -1.6 -109.07459742 -1.7 -109.03499149 -1.8 -109.00300322 -1.9 -108.97851949 -2.0 -108.96064455 -2.1 -108.94794945 -2.2 -108.93898666 -2.3 -108.93251792 -2.4 -108.92769394 -2.5 -108.92397216 -2.6 -108.93499841 -2.7 -108.93315758 -2.8 -108.93163033 -2.9 -108.93036214 -3.0 -108.92927901 -3.1 -108.94651800 -3.2 -108.94405828 -3.3 -108.93383694 -3.4 -108.93781164 -3.5 -108.94319959 -3.6 -108.94009327 -3.7 -108.94732206 -3.8 -108.94898485 -3.9 -108.94854031 -4.0 -108.95073558 +0.7 -107.84569932 +0.75 -108.32223600 +0.8 -108.66047387 +0.85 -108.89672678 +0.9 -109.05766212 +0.95 -109.16306302 +1.0 -109.22772127 +1.05 -109.26275567 +1.1 -109.27651720 +1.15 -109.27532387 +1.2 -109.26382433 +1.3 -109.22292704 +1.4 -109.17210166 +1.5 -109.12103135 +1.6 -109.07457995 +1.7 -109.03498417 +1.8 -109.00299758 +1.9 -108.97853307 +2.0 -108.96063461 +2.1 -108.94794880 +2.2 -108.93899029 +2.3 -108.93251392 +2.4 -108.92770547 +2.5 -108.92397728 +2.6 -108.92098065 +2.7 -108.91852307 +2.8 -108.91648213 +2.9 -108.91475566 +3.0 -108.91327009 +3.1 -108.91201146 +3.2 -108.91093459 +3.3 -108.90998384 +3.4 -108.90915773 +3.5 -108.90845334 +3.6 -108.90783123 +3.7 -108.90730277 +3.8 -108.90683590 +3.9 -108.90648108 +4.0 -108.90611148 diff --git a/N2_cc-pvdz/pes_s10.e6.dat b/N2_cc-pvdz/pes_s10.e6.dat new file mode 100644 index 0000000..7558a85 --- /dev/null +++ b/N2_cc-pvdz/pes_s10.e6.dat @@ -0,0 +1,39 @@ +0.7 -107.84582700 +0.75 -108.32239671 +0.8 -108.66067541 +0.85 -108.89696984 +0.9 -109.05796276 +0.95 -109.16343641 +1.0 -109.22818275 +1.05 -109.26331596 +1.1 -109.27722450 +1.15 -109.27618641 +1.2 -109.26490552 +1.3 -109.22460527 +1.4 -109.17469269 +1.5 -109.12499695 +1.6 -109.08055301 +1.7 -109.04361314 +1.8 -109.01496058 +1.9 -108.99423324 +2.0 -108.98011078 +2.1 -108.97100174 +2.2 -108.96523816 +2.3 -108.96150637 +2.4 -108.95909154 +2.5 -108.95747687 +2.6 -108.95627955 +2.7 -108.95536682 +2.8 -108.95469021 +2.9 -108.95415724 +3.0 -108.95374954 +3.1 -108.95336673 +3.2 -108.95303104 +3.3 -108.95280505 +3.4 -108.95261005 +3.5 -108.95243370 +3.6 -108.95229987 +3.7 -108.95218555 +3.8 -108.95204071 +3.9 -108.95198729 +4.0 -108.95192647 diff --git a/N2_cc-pvdz/pes_s10.e7.dat b/N2_cc-pvdz/pes_s10.e7.dat new file mode 100644 index 0000000..5ef16b6 --- /dev/null +++ b/N2_cc-pvdz/pes_s10.e7.dat @@ -0,0 +1,39 @@ +0.7 -107.84582659 +0.75 -108.32240080 +0.8 -108.66068229 +0.85 -108.89697765 +0.9 -109.05796626 +0.95 -109.16345011 +1.0 -109.22819612 +1.05 -109.26333688 +1.1 -109.27725455 +1.15 -109.27622619 +1.2 -109.26495606 +1.3 -109.22469948 +1.4 -109.17485305 +1.5 -109.12531294 +1.6 -109.08100563 +1.7 -109.04433191 +1.8 -109.01594917 +1.9 -108.99545893 +2.0 -108.98167391 +2.1 -108.97282834 +2.2 -108.96736186 +2.3 -108.96386159 +2.4 -108.96177335 +2.5 -108.96033989 +2.6 -108.95935374 +2.7 -108.95862070 +2.8 -108.95809229 +2.9 -108.95764252 +3.0 -108.95729305 +3.1 -108.95701651 +3.2 -108.95684627 +3.3 -108.95661935 +3.4 -108.95643963 +3.5 -108.95632344 +3.6 -108.95618770 +3.7 -108.95618493 +3.8 -108.95601254 +3.9 -108.95602898 +4.0 -108.95601236 diff --git a/N2_cc-pvdz/pes_s10.e8.dat b/N2_cc-pvdz/pes_s10.e8.dat new file mode 100644 index 0000000..97540d8 --- /dev/null +++ b/N2_cc-pvdz/pes_s10.e8.dat @@ -0,0 +1,39 @@ +0.7 -107.84583386 +0.75 -108.32240046 +0.8 -108.66067722 +0.85 -108.89697378 +0.9 -109.05797798 +0.95 -109.16343893 +1.0 -109.22820303 +1.05 -109.26334607 +1.1 -109.27725935 +1.15 -109.27623264 +1.2 -109.26496288 +1.3 -109.22473175 +1.4 -109.17489404 +1.5 -109.12535467 +1.6 -109.08110480 +1.7 -109.04448376 +1.8 -109.01617248 +1.9 -108.99580350 +2.0 -108.98208048 +2.1 -108.97335527 +2.2 -108.96797800 +2.3 -108.96460732 +2.4 -108.96257636 +2.5 -108.96122755 +2.6 -108.96026441 +2.7 -108.95956346 +2.8 -108.95913009 +2.9 -108.95873187 +3.0 -108.95848514 +3.1 -108.95823053 +3.2 -108.95810341 +3.3 -108.95790385 +3.4 -108.95780340 +3.5 -108.95763940 +3.6 -108.95756956 +3.7 -108.95756172 +3.8 -108.95752977 +3.9 -108.95742494 +4.0 -108.95736654 diff --git a/N2_cc-pvdz/pes_s10.e9.dat b/N2_cc-pvdz/pes_s10.e9.dat new file mode 100644 index 0000000..c5cce65 --- /dev/null +++ b/N2_cc-pvdz/pes_s10.e9.dat @@ -0,0 +1,39 @@ +0.7 -107.84582893 +0.75 -108.32240040 +0.8 -108.66067887 +0.85 -108.89698198 +0.9 -109.05797194 +0.95 -109.16344484 +1.0 -109.22819127 +1.05 -109.26334880 +1.1 -109.27726225 +1.15 -109.27624050 +1.2 -109.26495335 +1.3 -109.22472747 +1.4 -109.17490043 +1.5 -109.12534914 +1.6 -109.08110982 +1.7 -109.04446928 +1.8 -109.01617488 +1.9 -108.99582083 +2.0 -108.98207658 +2.1 -108.97335812 +2.2 -108.96796249 +2.3 -108.96461926 +2.4 -108.96255672 +2.5 -108.96113408 +2.6 -108.96030985 +2.7 -108.95964644 +2.8 -108.95911996 +2.9 -108.95877975 +3.0 -108.95853463 +3.1 -108.95823110 +3.2 -108.95808222 +3.3 -108.95791977 +3.4 -108.95781408 +3.5 -108.95771703 +3.6 -108.95762705 +3.7 -108.95763915 +3.8 -108.95743679 +3.9 -108.95752189 +4.0 -108.95743918 diff --git a/N2_cc-pvdz/pes_s2.e10.dat b/N2_cc-pvdz/pes_s2.e10.dat index 95d1fb8..e7f02b6 100644 --- a/N2_cc-pvdz/pes_s2.e10.dat +++ b/N2_cc-pvdz/pes_s2.e10.dat @@ -14,7 +14,7 @@ 1.5 -108.88856424 1.6 -108.84363791 1.7 -108.80673048 -1.8 -108.77753334 +1.8 -108.77753333 1.9 -108.75489714 2.0 -108.73748735 2.1 -108.72405882 @@ -30,9 +30,9 @@ 3.1 -108.68597409 3.2 -108.68534162 3.3 -108.68485927 -3.4 -108.68448354 +3.4 -108.68448353 3.5 -108.68417729 -3.6 -108.68390367 +3.6 -108.68390366 3.7 -108.68362259 3.8 -108.68330255 3.9 -108.68294314 diff --git a/N2_cc-pvdz/pes_s2.e3.dat b/N2_cc-pvdz/pes_s2.e3.dat index 78ff32a..6be2b67 100644 --- a/N2_cc-pvdz/pes_s2.e3.dat +++ b/N2_cc-pvdz/pes_s2.e3.dat @@ -10,7 +10,7 @@ 1.15 -109.05607633 1.2 -109.03798300 1.3 -108.98432856 -1.4 -108.92206291 +1.4 -108.92206290 1.5 -108.86084605 1.6 -108.80348141 1.7 -108.75137121 diff --git a/N2_cc-pvdz/pes_s2.e6.dat b/N2_cc-pvdz/pes_s2.e6.dat index d68d1d5..623210b 100644 --- a/N2_cc-pvdz/pes_s2.e6.dat +++ b/N2_cc-pvdz/pes_s2.e6.dat @@ -19,7 +19,7 @@ 2.0 -108.73720412 2.1 -108.72367115 2.2 -108.71304964 -2.3 -108.70535630 +2.3 -108.70535629 2.4 -108.70062631 2.5 -108.69634958 2.6 -108.69287846 @@ -31,7 +31,7 @@ 3.2 -108.68393003 3.3 -108.68342837 3.4 -108.68304087 -3.5 -108.68272966 +3.5 -108.68272965 3.6 -108.68245881 3.7 -108.68219058 3.8 -108.68189568 diff --git a/N2_cc-pvdz/pes_s4.e10.dat b/N2_cc-pvdz/pes_s4.e10.dat index 08acd2d..cf10700 100644 --- a/N2_cc-pvdz/pes_s4.e10.dat +++ b/N2_cc-pvdz/pes_s4.e10.dat @@ -2,9 +2,9 @@ 0.75 -108.31547672 0.8 -108.65303122 0.85 -108.88856749 -0.9 -109.04875862 -0.95 -109.15338796 -1.0 -109.21725519 +0.9 -109.04875860 +0.95 -109.15338794 +1.0 -109.21725843 1.05 -109.25148060 1.1 -109.26441729 1.15 -109.26232361 @@ -13,4 +13,27 @@ 1.4 -109.15503389 1.5 -109.10344248 1.6 -109.05696723 -1.7 -109.01758657 +1.7 -109.01758646 +1.8 -108.98575984 +1.9 -108.96108450 +2.0 -108.94265035 +2.1 -108.92922304 +2.2 -108.91958062 +2.3 -108.91280036 +2.4 -108.90812686 +2.5 -108.90459884 +2.6 -108.90196959 +2.7 -108.90001754 +2.8 -108.89856314 +2.9 -108.89747831 +3.0 -108.89666596 +3.1 -108.89605416 +3.2 -108.89558849 +3.3 -108.89522878 +3.4 -108.89494643 +3.5 -108.89471782 +3.6 -108.89452638 +3.7 -108.89435836 +3.8 -108.89420319 +3.9 -108.89405681 +4.0 -108.89392591 diff --git a/N2_cc-pvdz/pes_s4.e2.dat b/N2_cc-pvdz/pes_s4.e2.dat index 61b836b..a284a0f 100644 --- a/N2_cc-pvdz/pes_s4.e2.dat +++ b/N2_cc-pvdz/pes_s4.e2.dat @@ -19,21 +19,21 @@ 2.0 -108.77932106 2.1 -108.74249767 2.2 -108.71004491 -2.3 -108.76109471 -2.4 -108.74929277 -2.5 -108.73715540 -2.6 -108.70425082 -2.7 -108.69976409 -2.8 -108.69599968 -2.9 -108.69281100 -3.0 -108.69008381 -3.1 -108.68773255 -3.2 -108.68569341 -3.3 -108.68391209 -3.4 -108.68235632 -3.5 -108.57331451 -3.6 -108.56788590 -3.7 -108.56304942 -3.8 -108.55874552 -3.9 -108.55491864 -4.0 -108.55151877 +2.3 -108.68145303 +2.4 -108.65623776 +2.5 -108.63396156 +2.6 -108.61423987 +2.7 -108.59674412 +2.8 -108.58119205 +2.9 -108.56734610 +3.0 -108.55500297 +3.1 -108.54398971 +3.2 -108.53415663 +3.3 -108.52537431 +3.4 -108.51753081 +3.5 -108.51052406 +3.6 -108.50426467 +3.7 -108.49867169 +3.8 -108.49367208 +3.9 -108.48919805 +4.0 -108.48518996 diff --git a/N2_cc-pvdz/pes_s4.e3.dat b/N2_cc-pvdz/pes_s4.e3.dat index ae40be0..068be44 100644 --- a/N2_cc-pvdz/pes_s4.e3.dat +++ b/N2_cc-pvdz/pes_s4.e3.dat @@ -1,39 +1,39 @@ 0.7 -107.83490095 0.75 -108.31014251 0.8 -108.64692299 -0.85 -108.88154045 +0.85 -108.88154044 0.9 -109.04064127 0.95 -109.14397525 1.0 -109.20630424 1.05 -109.23871481 -1.1 -109.24953836 +1.1 -109.24953839 1.15 -109.24501838 1.2 -109.22981113 1.3 -109.18026060 1.4 -109.11901374 1.5 -109.05570771 -1.6 -108.99508574 +1.6 -108.99508571 1.7 -108.93923839 1.8 -108.88885843 1.9 -108.84397388 2.0 -108.80430555 2.1 -108.76941308 2.2 -108.73877044 -2.3 -108.78523008 -2.4 -108.77044692 -2.5 -108.76368564 -2.6 -108.75532521 -2.7 -108.75342027 -2.8 -108.74775003 -2.9 -108.74874386 -3.0 -108.74488073 -3.1 -108.75102134 -3.2 -108.74724056 -3.3 -108.74934588 -3.4 -108.74686869 -3.5 -108.61161404 -3.6 -108.60642754 -3.7 -108.60180581 -3.8 -108.59769047 -3.9 -108.59403023 -4.0 -108.59077782 +2.3 -108.71187471 +2.4 -108.68823652 +2.5 -108.66731689 +2.6 -108.64876575 +2.7 -108.63227327 +2.8 -108.61757373 +2.9 -108.60444712 +3.0 -108.59270864 +3.1 -108.58220325 +3.2 -108.57279787 +3.3 -108.56437835 +3.4 -108.55684386 +3.5 -108.55010371 +3.6 -108.54407550 +3.7 -108.53868298 +3.8 -108.53385604 +3.9 -108.52953179 +4.0 -108.52565646 diff --git a/N2_cc-pvdz/pes_s4.e4.dat b/N2_cc-pvdz/pes_s4.e4.dat index b05590d..271dd71 100644 --- a/N2_cc-pvdz/pes_s4.e4.dat +++ b/N2_cc-pvdz/pes_s4.e4.dat @@ -4,11 +4,11 @@ 0.85 -108.88837424 0.9 -109.04850993 0.95 -109.15306388 -1.0 -109.21682828 +1.0 -109.21682827 1.05 -109.25091472 1.1 -109.26366763 1.15 -109.26133662 -1.2 -109.24859339 +1.2 -109.24859338 1.3 -109.20498493 1.4 -109.15137638 1.5 -109.09744697 @@ -21,19 +21,19 @@ 2.2 -108.87418445 2.3 -108.86127475 2.4 -108.85094180 -2.5 -108.86516419 -2.6 -108.85703049 -2.7 -108.85258789 -2.8 -108.84894640 -2.9 -108.84594832 -3.0 -108.84346719 -3.1 -108.84140265 -3.2 -108.83967483 -3.3 -108.83906251 -3.4 -108.83698428 -3.5 -108.83645683 -3.6 -108.83554929 -3.7 -108.83476260 -3.8 -108.83355183 -3.9 -108.83295420 -4.0 -108.83243687 +2.5 -108.84242847 +2.6 -108.83539575 +2.7 -108.82955808 +2.8 -108.82468473 +2.9 -108.82060046 +3.0 -108.81716512 +3.1 -108.81426529 +3.2 -108.81180858 +3.3 -108.80971772 +3.4 -108.80793402 +3.5 -108.80640164 +3.6 -108.80507877 +3.7 -108.80393026 +3.8 -108.80292675 +3.9 -108.80204496 +4.0 -108.80127453 diff --git a/N2_cc-pvdz/pes_s4.e5.dat b/N2_cc-pvdz/pes_s4.e5.dat index 48f021c..781fef5 100644 --- a/N2_cc-pvdz/pes_s4.e5.dat +++ b/N2_cc-pvdz/pes_s4.e5.dat @@ -21,19 +21,19 @@ 2.2 -108.89102243 2.3 -108.87995466 2.4 -108.87134547 -2.5 -108.88445543 -2.6 -108.87950578 -2.7 -108.87617223 -2.8 -108.87347961 -2.9 -108.87128810 -3.0 -108.86948781 -3.1 -108.86799554 -3.2 -108.86674688 -3.3 -108.86569164 -3.4 -108.88170658 -3.5 -108.87254661 -3.6 -108.86984906 -3.7 -108.86913339 -3.8 -108.87626543 -3.9 -108.87070016 -4.0 -108.87700112 +2.5 -108.86433525 +2.6 -108.85861796 +2.7 -108.85392916 +2.8 -108.85005433 +2.9 -108.84683355 +3.0 -108.84414102 +3.1 -108.84187816 +3.2 -108.83996601 +3.3 -108.83834127 +3.4 -108.83695475 +3.5 -108.83576302 +3.6 -108.83473217 +3.7 -108.83383298 +3.8 -108.83304099 +3.9 -108.83233971 +4.0 -108.83172474 diff --git a/N2_cc-pvdz/pes_s4.e6.dat b/N2_cc-pvdz/pes_s4.e6.dat index ddb4197..ae1b81b 100644 --- a/N2_cc-pvdz/pes_s4.e6.dat +++ b/N2_cc-pvdz/pes_s4.e6.dat @@ -8,10 +8,10 @@ 1.05 -109.25147513 1.1 -109.26440940 1.15 -109.26231242 -1.2 -109.24986683 +1.2 -109.24986723 1.3 -109.20712923 1.4 -109.15497511 -1.5 -109.10332246 +1.5 -109.10332245 1.6 -109.05673759 1.7 -109.01718066 1.8 -108.98509630 @@ -23,4 +23,17 @@ 2.4 -108.90481317 2.5 -108.90084765 2.6 -108.89781687 -2.7 -108.89549934 +2.7 -108.89549928 +2.8 -108.89371630 +2.9 -108.89233995 +3.0 -108.89127232 +3.1 -108.89043948 +3.2 -108.88978423 +3.3 -108.88926308 +3.4 -108.88884454 +3.5 -108.88850115 +3.6 -108.88821345 +3.7 -108.88796512 +3.8 -108.88774335 +3.9 -108.88754176 +4.0 -108.88736489 diff --git a/N2_cc-pvdz/pes_s4.e7.dat b/N2_cc-pvdz/pes_s4.e7.dat index fc7336b..c5896db 100644 --- a/N2_cc-pvdz/pes_s4.e7.dat +++ b/N2_cc-pvdz/pes_s4.e7.dat @@ -12,5 +12,28 @@ 1.3 -109.20715205 1.4 -109.15502059 1.5 -109.10341548 -1.6 -109.05691502 -1.7 -109.01749322 +1.6 -109.05691501 +1.7 -109.01749203 +1.8 -108.98560082 +1.9 -108.96083592 +2.0 -108.94227997 +2.1 -108.92873318 +2.2 -108.91895274 +2.3 -108.91203112 +2.4 -108.90721730 +2.5 -108.90355585 +2.6 -108.90080134 +2.7 -108.89873334 +2.8 -108.89717306 +2.9 -108.89599275 +3.0 -108.89509527 +3.1 -108.89440831 +3.2 -108.89387688 +3.3 -108.89346003 +3.4 -108.89312835 +3.5 -108.89285731 +3.6 -108.89262949 +3.7 -108.89243032 +3.8 -108.89224846 +3.9 -108.89207925 +4.0 -108.89192891 diff --git a/N2_cc-pvdz/pes_s4.e8.dat b/N2_cc-pvdz/pes_s4.e8.dat index 50a4947..a61b3e4 100644 --- a/N2_cc-pvdz/pes_s4.e8.dat +++ b/N2_cc-pvdz/pes_s4.e8.dat @@ -1,36 +1,23 @@ 0.7 -107.83958534 0.75 -108.31547672 0.8 -108.65303122 -0.85 -108.88856748 +0.85 -108.88856526 0.9 -109.04875862 0.95 -109.15338796 1.0 -109.21725518 1.05 -109.25148058 1.1 -109.26441726 -1.15 -109.26232358 1.2 -109.24988235 -1.3 -109.20715867 -1.4 -109.15503369 +1.3 -109.20715868 +1.4 -109.15503367 1.5 -109.10344209 1.6 -109.05696647 1.7 -109.01758513 -1.8 -108.98575769 +1.8 -108.98575770 1.9 -108.96108124 2.0 -108.94263629 2.1 -108.92921694 2.2 -108.91957292 2.3 -108.91279105 2.4 -108.90811597 -2.5 -108.90458651 -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 -108.89556962 -3.3 -108.89520945 -3.4 -108.89492671 -3.5 -108.89469779 -3.6 -108.89450608 -3.7 -108.89433793 +2.5 -108.90458674 diff --git a/N2_cc-pvdz/pes_s4.e9.dat b/N2_cc-pvdz/pes_s4.e9.dat index 624f04a..364ac59 100644 --- a/N2_cc-pvdz/pes_s4.e9.dat +++ b/N2_cc-pvdz/pes_s4.e9.dat @@ -1,7 +1,7 @@ 0.7 -107.83958534 0.75 -108.31547672 0.8 -108.65303122 -0.85 -108.88856749 +0.85 -108.88856751 0.9 -109.04875862 0.95 -109.15338796 1.0 -109.21725519 @@ -9,8 +9,30 @@ 1.1 -109.26441728 1.15 -109.26232361 1.2 -109.24988239 -1.3 -109.20715876 +1.3 -109.20715868 1.4 -109.15503386 1.5 -109.10344243 1.6 -109.05696712 -1.7 -109.01758637 +1.7 -109.01758627 +1.8 -108.98575954 +1.9 -108.96108401 +2.0 -108.94264019 +2.1 -108.92922211 +2.2 -108.91957943 +2.3 -108.91279888 +2.4 -108.91162270 +2.5 -108.90459687 +2.6 -108.90196735 +2.8 -108.89856047 +2.9 -108.89747546 +3.0 -108.89666295 +3.1 -108.89605100 +3.2 -108.89558521 +3.3 -108.89522541 +3.4 -108.89494296 +3.5 -108.89471427 +3.6 -108.89452276 +3.7 -108.89435468 +3.8 -108.89419945 +3.9 -108.89405303 +4.0 -108.89392210 diff --git a/N2_cc-pvdz/pes_s6.e10.dat b/N2_cc-pvdz/pes_s6.e10.dat new file mode 100644 index 0000000..de7c6e3 --- /dev/null +++ b/N2_cc-pvdz/pes_s6.e10.dat @@ -0,0 +1,39 @@ +0.7 -107.84409312 +0.75 -108.32046369 +0.8 -108.65852644 +0.85 -108.89459733 +0.9 -109.05534808 +0.95 -109.16056102 +1.0 -109.22503469 +1.05 -109.25989618 +1.1 -109.27350781 +1.15 -109.27214542 +1.2 -109.26050380 +1.3 -109.21954361 +1.4 -109.16913819 +1.5 -109.11910924 +1.6 -109.07424918 +1.7 -109.03674908 +1.8 -109.00727098 +1.9 -108.98544562 +2.0 -108.97014125 +2.1 -108.95983972 +2.2 -108.95301268 +2.3 -108.94860651 +2.4 -108.94586890 +2.5 -108.94388663 +2.6 -108.94244622 +2.7 -108.94139622 +2.8 -108.94061823 +2.9 -108.94003141 +3.0 -108.93958292 +3.1 -108.93923370 +3.2 -108.93895558 +3.3 -108.93873050 +3.4 -108.93854385 +3.5 -108.93838459 +3.6 -108.93824444 +3.7 -108.93811413 +3.8 -108.93798991 +3.9 -108.93786919 +4.0 -108.93775954 diff --git a/N2_cc-pvdz/pes_s6.e3.dat b/N2_cc-pvdz/pes_s6.e3.dat index afb0778..ea84990 100644 --- a/N2_cc-pvdz/pes_s6.e3.dat +++ b/N2_cc-pvdz/pes_s6.e3.dat @@ -10,30 +10,30 @@ 1.15 -109.24836794 1.2 -109.23348174 1.3 -109.18460016 -1.4 -109.12400784 +1.4 -109.12400793 1.5 -109.06130619 1.6 -109.00130948 -1.7 -108.94617770 -1.8 -108.89669254 +1.7 -108.94617772 +1.8 -108.89669255 1.9 -108.85296111 2.0 -108.81473097 -2.1 -108.78152378 +2.1 -108.78152381 2.2 -108.75272358 -2.3 -108.80277258 -2.4 -108.80014157 -2.5 -108.80038625 -2.6 -108.80566143 -2.7 -108.82108720 -2.8 -108.81787697 -2.9 -108.81514779 -3.0 -108.81280721 -3.1 -108.81078606 -3.2 -108.80903046 -3.3 -108.80749953 -3.4 -108.80616002 -3.5 -108.62827493 -3.6 -108.62315919 -3.7 -108.61859523 -3.8 -108.61452826 -3.9 -108.61090859 -4.0 -108.60768867 +2.3 -108.72767684 +2.4 -108.70577875 +2.5 -108.68651438 +2.6 -108.66946860 +2.7 -108.65431443 +2.8 -108.64079222 +2.9 -108.62869519 +3.0 -108.61785432 +3.1 -108.60813021 +3.2 -108.59940433 +3.3 -108.59157582 +3.4 -108.58455565 +3.5 -108.57826418 +3.6 -108.57262915 +3.7 -108.56758421 +3.8 -108.56302946 +3.9 -108.55902435 +4.0 -108.55539994 diff --git a/N2_cc-pvdz/pes_s6.e4.dat b/N2_cc-pvdz/pes_s6.e4.dat index 7dd347e..09ab124 100644 --- a/N2_cc-pvdz/pes_s6.e4.dat +++ b/N2_cc-pvdz/pes_s6.e4.dat @@ -22,14 +22,18 @@ 2.3 -108.89133880 2.4 -108.88313895 2.5 -108.87638363 -2.6 -108.88760233 -2.7 -108.88381219 -2.8 -108.88067100 -2.9 -108.87805453 -3.0 -108.87586472 -3.1 -108.87402334 -3.2 -108.87246705 -3.3 -108.87114429 -3.4 -108.87001650 -3.5 -108.86904723 -3.6 -108.86821033 +2.6 -108.87078484 +2.7 -108.86612010 +2.8 -108.86220775 +2.9 -108.85891077 +3.0 -108.85612238 +3.1 -108.85375620 +3.2 -108.85174128 +3.3 -108.85001950 +3.4 -108.84854516 +3.5 -108.84727561 +3.6 -108.84617775 +3.7 -108.84522316 +3.8 -108.84438895 +3.9 -108.84365609 +4.0 -108.84301668 diff --git a/N2_cc-pvdz/pes_s6.e5.dat b/N2_cc-pvdz/pes_s6.e5.dat index 023a4b6..d5cca47 100644 --- a/N2_cc-pvdz/pes_s6.e5.dat +++ b/N2_cc-pvdz/pes_s6.e5.dat @@ -1,39 +1,39 @@ -0.7 -107.84401662 -0.75 -108.32036840 -0.8 -108.65840742 -0.85 -108.89444738 -0.9 -109.05515894 +0.7 -107.84401654 +0.75 -108.32036835 +0.8 -108.65840721 +0.85 -108.89444759 +0.9 -109.05515889 0.95 -109.16032098 -1.0 -109.22473015 -1.05 -109.25950724 -1.1 -109.27301125 -1.15 -109.27151027 -1.2 -109.25969223 -1.3 -109.21820611 -1.4 -109.16692268 -1.5 -109.11550463 -1.6 -109.06859834 -1.7 -109.02828718 -1.8 -108.99525556 -1.9 -108.96935016 -2.0 -108.94980383 -2.1 -108.93542483 -2.2 -108.92489107 -2.3 -108.91720076 -2.4 -108.91161946 -2.5 -108.90714570 -2.6 -108.91949518 -2.7 -108.91729438 -2.8 -108.91549579 -2.9 -108.91400728 -3.0 -108.91276010 -3.1 -108.91170481 -3.2 -108.92980378 -3.3 -108.92780278 -3.4 -108.92270704 -3.5 -108.92738747 -3.6 -108.92585712 -3.7 -108.92692364 -3.8 -108.91387843 -3.9 -108.92818918 -4.0 -108.92965898 +1.0 -109.22473008 +1.05 -109.25950689 +1.1 -109.27301124 +1.15 -109.27151033 +1.2 -109.25969221 +1.3 -109.21820601 +1.4 -109.16692277 +1.5 -109.11550465 +1.6 -109.06859843 +1.7 -109.02828728 +1.8 -108.99525549 +1.9 -108.96934986 +2.0 -108.94980390 +2.1 -108.93542476 +2.2 -108.92489103 +2.3 -108.91720074 +2.4 -108.91161944 +2.5 -108.90714552 +2.6 -108.90352523 +2.7 -108.90056279 +2.8 -108.89810469 +2.9 -108.89604402 +3.0 -108.89430157 +3.1 -108.89281882 +3.2 -108.89154887 +3.3 -108.89045683 +3.4 -108.88951310 +3.5 -108.88869324 +3.6 -108.88797601 +3.7 -108.88734173 +3.8 -108.88677445 +3.9 -108.88626505 +4.0 -108.88581447 diff --git a/N2_cc-pvdz/pes_s6.e6.dat b/N2_cc-pvdz/pes_s6.e6.dat index 59a7e08..1fb3227 100644 --- a/N2_cc-pvdz/pes_s6.e6.dat +++ b/N2_cc-pvdz/pes_s6.e6.dat @@ -1,29 +1,39 @@ -0.7 -107.84409181 -0.75 -108.32046153 -0.8 -108.65852386 -0.85 -108.89459316 -0.9 -109.05534213 -0.95 -109.16055332 -1.0 -109.22502495 -1.05 -109.25988133 -1.1 -109.27348765 -1.15 -109.27211721 -1.2 -109.26046556 -1.3 -109.21947368 -1.4 -109.16900607 -1.5 -109.11886748 -1.6 -109.07384038 -1.7 -109.03610057 -1.8 -109.00630834 -1.9 -108.98410570 -2.0 -108.96839275 -2.1 -108.95767216 -2.2 -108.95044773 -2.3 -108.94565986 -2.4 -108.94256980 -2.5 -108.94026342 -2.6 -108.93853094 -2.7 -108.93721719 -2.8 -108.93620141 -2.9 -108.93540663 -3.0 -108.93483019 +0.7 -107.84409197 +0.75 -108.32046179 +0.8 -108.65852347 +0.85 -108.89459296 +0.9 -109.05534258 +0.95 -109.16055351 +1.0 -109.22502431 +1.05 -109.25988125 +1.1 -109.27348784 +1.15 -109.27211753 +1.2 -109.26046568 +1.3 -109.21947294 +1.4 -109.16900369 +1.5 -109.11886850 +1.6 -109.07384126 +1.7 -109.03610129 +1.8 -109.00630795 +1.9 -108.98410494 +2.0 -108.96839286 +2.1 -108.95767246 +2.2 -108.95044853 +2.3 -108.94565969 +2.4 -108.94256999 +2.5 -108.94026251 +2.6 -108.93853166 +2.7 -108.93721663 +2.8 -108.93620221 +2.9 -108.93540627 +3.0 -108.93477446 +3.1 -108.93426701 +3.2 -108.93385275 +3.3 -108.93351106 +3.4 -108.93322495 +3.5 -108.93298148 +3.6 -108.93277018 +3.7 -108.93258052 +3.8 -108.93240492 +3.9 -108.93224040 +4.0 -108.93209394 diff --git a/N2_cc-pvdz/pes_s6.e7.dat b/N2_cc-pvdz/pes_s6.e7.dat index 3a96ee9..f6bea7f 100644 --- a/N2_cc-pvdz/pes_s6.e7.dat +++ b/N2_cc-pvdz/pes_s6.e7.dat @@ -1,25 +1,39 @@ -0.7 -107.84409394 -0.75 -108.32046359 -0.8 -108.65852591 -0.85 -108.89459650 -0.9 -109.05534687 -0.95 -109.16055914 -1.0 -109.22503337 -1.05 -109.25989223 -1.1 -109.27350497 -1.15 -109.27214051 -1.2 -109.26049720 -1.3 -109.21953310 -1.4 -109.16911559 -1.5 -109.11906862 -1.6 -109.07417678 -1.7 -109.03662572 -1.8 -109.00707902 -1.9 -108.98516001 -2.0 -108.96974988 -2.1 -108.95933195 -2.2 -108.95240032 -2.3 -108.94788264 -2.4 -108.94504394 -2.5 -108.94296431 -2.6 -108.94152457 +0.7 -107.84409322 +0.75 -108.32046326 +0.8 -108.65852599 +0.85 -108.89459651 +0.9 -109.05534706 +0.95 -109.16055960 +1.0 -109.22503189 +1.05 -109.25989324 +1.1 -109.27350438 +1.15 -109.27214088 +1.2 -109.26049787 +1.3 -109.21953193 +1.4 -109.16911741 +1.5 -109.11906802 +1.6 -109.07417698 +1.7 -109.03662707 +1.8 -109.00708001 +1.9 -108.98515833 +2.0 -108.96975094 +2.1 -108.95933464 +2.2 -108.95240055 +2.3 -108.94788397 +2.4 -108.94504378 +2.5 -108.94296418 +2.6 -108.94143568 +2.7 -108.94030370 +2.8 -108.93945056 +2.9 -108.93879739 +3.0 -108.93828847 +3.1 -108.93788602 +3.2 -108.93756168 +3.3 -108.93729588 +3.4 -108.93707293 +3.5 -108.93688282 +3.6 -108.93671565 +3.7 -108.93656315 +3.8 -108.93641918 +3.9 -108.93628078 +4.0 -108.93615631 diff --git a/N2_cc-pvdz/pes_s6.e8.dat b/N2_cc-pvdz/pes_s6.e8.dat new file mode 100644 index 0000000..e16da92 --- /dev/null +++ b/N2_cc-pvdz/pes_s6.e8.dat @@ -0,0 +1,39 @@ +0.7 -107.84409328 +0.75 -108.32046394 +0.8 -108.65852681 +0.85 -108.89459732 +0.9 -109.05534739 +0.95 -109.16056087 +1.0 -109.22503475 +1.05 -109.25989560 +1.1 -109.27350747 +1.15 -109.27214560 +1.2 -109.26050394 +1.3 -109.21954408 +1.4 -109.16913676 +1.5 -109.11910744 +1.6 -109.07424881 +1.7 -109.03674533 +1.8 -109.00726837 +1.9 -108.98543900 +2.0 -108.97013350 +2.1 -108.95982741 +2.2 -108.95300204 +2.3 -108.94859428 +2.4 -108.94585607 +2.5 -108.94387014 +2.6 -108.94242938 +2.7 -108.94137742 +2.8 -108.94059805 +2.9 -108.94001161 +3.0 -108.93956172 +3.1 -108.93921096 +3.2 -108.93893276 +3.3 -108.93870849 +3.4 -108.93852088 +3.5 -108.93836136 +3.6 -108.93821998 +3.7 -108.93809119 +3.8 -108.93796606 +3.9 -108.93784476 +4.0 -108.93773473 diff --git a/N2_cc-pvdz/pes_s6.e9.dat b/N2_cc-pvdz/pes_s6.e9.dat new file mode 100644 index 0000000..e834871 --- /dev/null +++ b/N2_cc-pvdz/pes_s6.e9.dat @@ -0,0 +1,39 @@ +0.7 -107.84409307 +0.75 -108.32046353 +0.8 -108.65852666 +0.85 -108.89459764 +0.9 -109.05534774 +0.95 -109.16056039 +1.0 -109.22503453 +1.05 -109.25989637 +1.1 -109.27350751 +1.15 -109.27214485 +1.2 -109.26050354 +1.3 -109.21954337 +1.4 -109.16913801 +1.5 -109.11910836 +1.6 -109.07424847 +1.7 -109.03675016 +1.8 -109.00727503 +1.9 -108.98544303 +2.0 -108.97013815 +2.1 -108.95983608 +2.2 -108.95301126 +2.3 -108.94860695 +2.4 -108.94586769 +2.5 -108.94388348 +2.6 -108.94244344 +2.7 -108.94139375 +2.8 -108.94061429 +2.9 -108.94002946 +3.0 -108.93957972 +3.1 -108.93923083 +3.2 -108.93895298 +3.3 -108.93872788 +3.4 -108.93854170 +3.5 -108.93838090 +3.6 -108.93824055 +3.7 -108.93811191 +3.8 -108.93798678 +3.9 -108.93786949 +4.0 -108.93775594 diff --git a/N2_cc-pvdz/pes_s8.e10.dat b/N2_cc-pvdz/pes_s8.e10.dat new file mode 100644 index 0000000..d32f136 --- /dev/null +++ b/N2_cc-pvdz/pes_s8.e10.dat @@ -0,0 +1,39 @@ +0.7 -107.84581065 +0.75 -108.32238074 +0.8 -108.66065346 +0.85 -108.89694502 +0.9 -109.05793478 +0.95 -109.16340618 +1.0 -109.22814960 +1.05 -109.26329544 +1.1 -109.27719815 +1.15 -109.27616864 +1.2 -109.26487600 +1.3 -109.22461631 +1.4 -109.17477324 +1.5 -109.12522899 +1.6 -109.08093999 +1.7 -109.04427662 +1.8 -109.01597998 +1.9 -108.99557638 +2.0 -108.98181220 +2.1 -108.97309822 +2.2 -108.96760619 +2.3 -108.96423657 +2.4 -108.96212591 +2.5 -108.96087162 +2.6 -108.95988221 +2.7 -108.95916466 +2.8 -108.95868300 +2.9 -108.95832561 +3.0 -108.95808110 +3.1 -108.95783381 +3.2 -108.95765579 +3.3 -108.95748237 +3.4 -108.95735488 +3.5 -108.95724418 +3.6 -108.95716446 +3.7 -108.95714016 +3.8 -108.95700669 +3.9 -108.95702393 +4.0 -108.95692743 diff --git a/N2_cc-pvdz/pes_s8.e4.dat b/N2_cc-pvdz/pes_s8.e4.dat index 36f0fc3..e3a47f1 100644 --- a/N2_cc-pvdz/pes_s8.e4.dat +++ b/N2_cc-pvdz/pes_s8.e4.dat @@ -1,35 +1,38 @@ -0.7 -107.84543746 +0.7 -107.84543745 0.75 -108.32192213 -0.8 -108.66009136 -0.85 -108.89625669 -0.9 -109.05708360 -0.95 -109.16234411 -1.0 -109.22682520 -1.05 -109.26163948 -1.1 -109.27514406 -1.15 -109.27360569 -1.2 -109.26169957 -1.3 -109.21976007 -1.4 -109.16751284 +0.8 -108.66009137 +0.85 -108.89625670 +0.9 -109.05708358 +0.95 -109.16234425 +1.0 -109.22682518 +1.05 -109.26163944 +1.1 -109.27514407 +1.15 -109.27360570 +1.2 -109.26169963 +1.3 -109.21976005 +1.4 -109.16751282 1.5 -109.11464462 -1.6 -109.06606259 -1.7 -109.02403652 +1.6 -109.06606260 +1.7 -109.02403654 1.8 -108.98937603 1.9 -108.96192899 2.0 -108.94080558 2.1 -108.92471349 2.2 -108.91236384 -2.3 -108.90271165 -2.4 -108.89500346 -2.5 -108.88872475 -2.6 -108.89862639 -2.7 -108.89502467 -2.8 -108.89202234 -2.9 -108.88950748 -3.0 -108.88739196 -3.1 -108.88560512 -3.2 -108.88408926 -3.3 -108.88279713 -3.4 -108.88169346 -3.5 -108.88074472 -3.6 -108.87993153 +2.3 -108.90271164 +2.5 -108.88872473 +2.6 -108.88352915 +2.7 -108.87918480 +2.8 -108.87552491 +2.9 -108.87242753 +3.0 -108.86979790 +3.1 -108.86755912 +3.2 -108.86564742 +3.3 -108.86401043 +3.4 -108.86260698 +3.5 -108.86139864 +3.6 -108.86035645 +3.7 -108.85945657 +3.8 -108.85867982 +3.9 -108.85800698 +4.0 -108.85742509 diff --git a/N2_cc-pvdz/pes_s8.e5.dat b/N2_cc-pvdz/pes_s8.e5.dat index a6783b1..bb8a543 100644 --- a/N2_cc-pvdz/pes_s8.e5.dat +++ b/N2_cc-pvdz/pes_s8.e5.dat @@ -1,39 +1,39 @@ -0.7 -107.84569198 -0.75 -108.32222559 -0.8 -108.66046406 -0.85 -108.89671794 -0.9 -109.05764828 -0.95 -109.16304708 -1.0 -109.22770764 -1.05 -109.26272512 -1.1 -109.27649596 -1.15 -109.27529049 -1.2 -109.26378030 -1.3 -109.22288205 -1.4 -109.17205521 -1.5 -109.12097678 -1.6 -109.07452549 -1.7 -109.03490446 -1.8 -109.00290525 -1.9 -108.97840390 -2.0 -108.96050839 -2.1 -108.94779260 -2.2 -108.93881941 -2.3 -108.93233561 -2.4 -108.92751822 -2.5 -108.92379000 -2.6 -108.93483342 -2.7 -108.93298623 -2.8 -108.93146241 -2.9 -108.93019253 -3.0 -108.92911118 -3.1 -108.94619643 -3.2 -108.94392803 -3.3 -108.93367907 -3.4 -108.93765442 -3.5 -108.94302033 -3.6 -108.93994928 -3.7 -108.94717785 -3.8 -108.94890976 -3.9 -108.94565858 -4.0 -108.95058708 +0.7 -107.84569010 +0.75 -108.32222621 +0.8 -108.66046477 +0.85 -108.89671687 +0.9 -109.05765031 +0.95 -109.16305413 +1.0 -109.22770342 +1.05 -109.26273482 +1.1 -109.27649956 +1.15 -109.27528368 +1.2 -109.26377893 +1.3 -109.22288618 +1.4 -109.17205140 +1.5 -109.12097106 +1.6 -109.07452578 +1.7 -109.03490841 +1.8 -109.00290932 +1.9 -108.97840935 +2.0 -108.96051019 +2.1 -108.94779855 +2.2 -108.93881322 +2.3 -108.93233142 +2.4 -108.92751763 +2.5 -108.92378608 +2.6 -108.92079178 +2.7 -108.91833376 +2.8 -108.91628780 +2.9 -108.91455893 +3.0 -108.91307324 +3.1 -108.91207280 +3.2 -108.91072751 +3.3 -108.90978762 +3.4 -108.90896498 +3.5 -108.90825798 +3.6 -108.90764237 +3.7 -108.90711277 +3.8 -108.90664570 +3.9 -108.90627277 +4.0 -108.90592273 diff --git a/N2_cc-pvdz/pes_s8.e6.dat b/N2_cc-pvdz/pes_s8.e6.dat index 7dda417..4f6efe3 100644 --- a/N2_cc-pvdz/pes_s8.e6.dat +++ b/N2_cc-pvdz/pes_s8.e6.dat @@ -1,4 +1,39 @@ -0.7 -107.84580769 -0.75 -108.32237671 -0.8 -108.66064655 -0.85 -108.89696704 +0.7 -107.84581021 +0.75 -108.32237696 +0.8 -108.66065013 +0.85 -108.89693703 +0.9 -109.05792475 +0.95 -109.16338659 +1.0 -109.22812445 +1.05 -109.26325533 +1.1 -109.27715873 +1.15 -109.27612456 +1.2 -109.26481346 +1.3 -109.22448682 +1.4 -109.17457434 +1.5 -109.12487109 +1.6 -109.08041508 +1.7 -109.04347414 +1.8 -109.01481666 +1.9 -108.99400193 +2.0 -108.97983816 +2.1 -108.97070098 +2.2 -108.96486022 +2.3 -108.96116374 +2.4 -108.95875900 +2.5 -108.95712061 +2.6 -108.95591740 +2.7 -108.95499469 +2.8 -108.95433978 +2.9 -108.95378583 +3.0 -108.95336380 +3.1 -108.95298200 +3.2 -108.95267294 +3.3 -108.95241316 +3.4 -108.95222809 +3.5 -108.95201934 +3.6 -108.95187803 +3.7 -108.95176408 +3.8 -108.95160309 +3.9 -108.95156401 +4.0 -108.95146618 diff --git a/N2_cc-pvdz/pes_s8.e7.dat b/N2_cc-pvdz/pes_s8.e7.dat index 7888ba7..0cbf720 100644 --- a/N2_cc-pvdz/pes_s8.e7.dat +++ b/N2_cc-pvdz/pes_s8.e7.dat @@ -1,4 +1,39 @@ -0.7 -107.84581036 -0.75 -108.32238108 -0.8 -108.66065198 -0.85 -108.89696342 +0.7 -107.84581287 +0.75 -108.32238087 +0.8 -108.66064982 +0.85 -108.89694778 +0.9 -109.05793384 +0.95 -109.16340363 +1.0 -109.22815530 +1.05 -109.26327846 +1.1 -109.27720111 +1.15 -109.27614914 +1.2 -109.26487004 +1.3 -109.22459861 +1.4 -109.17474785 +1.5 -109.12516160 +1.6 -109.08087629 +1.7 -109.04415633 +1.8 -109.01576830 +1.9 -108.99524498 +2.0 -108.98140245 +2.1 -108.97253711 +2.2 -108.96699055 +2.3 -108.96356072 +2.4 -108.96130669 +2.5 -108.95988201 +2.6 -108.95887332 +2.7 -108.95813872 +2.8 -108.95759524 +2.9 -108.95724349 +3.0 -108.95683043 +3.1 -108.95658639 +3.2 -108.95632628 +3.3 -108.95620038 +3.4 -108.95598528 +3.5 -108.95587143 +3.6 -108.95574932 +3.7 -108.95568810 +3.8 -108.95552792 +3.9 -108.95556261 +4.0 -108.95549982 diff --git a/N2_cc-pvdz/pes_s8.e8.dat b/N2_cc-pvdz/pes_s8.e8.dat new file mode 100644 index 0000000..925b141 --- /dev/null +++ b/N2_cc-pvdz/pes_s8.e8.dat @@ -0,0 +1,39 @@ +0.7 -107.84581305 +0.75 -108.32238268 +0.8 -108.66066184 +0.85 -108.89694966 +0.9 -109.05793711 +0.95 -109.16340512 +1.0 -109.22814518 +1.05 -109.26328300 +1.1 -109.27719919 +1.15 -109.27617549 +1.2 -109.26488721 +1.3 -109.22461706 +1.4 -109.17476870 +1.5 -109.12523840 +1.6 -109.08096434 +1.7 -109.04429701 +1.8 -109.01598317 +1.9 -108.99560276 +2.0 -108.98179339 +2.1 -108.97305477 +2.2 -108.96762515 +2.3 -108.96423761 +2.4 -108.96209282 +2.5 -108.96076294 +2.6 -108.95980250 +2.7 -108.95913907 +2.8 -108.95872081 +2.9 -108.95833786 +3.0 -108.95801830 +3.1 -108.95779541 +3.2 -108.95765856 +3.3 -108.95748021 +3.4 -108.95734209 +3.5 -108.95726898 +3.6 -108.95712323 +3.7 -108.95714486 +3.8 -108.95697612 +3.9 -108.95701600 +4.0 -108.95688920 diff --git a/N2_cc-pvdz/pes_s8.e9.dat b/N2_cc-pvdz/pes_s8.e9.dat new file mode 100644 index 0000000..e23889e --- /dev/null +++ b/N2_cc-pvdz/pes_s8.e9.dat @@ -0,0 +1,39 @@ +0.7 -107.84581095 +0.75 -108.32238254 +0.8 -108.66065456 +0.85 -108.89694924 +0.9 -109.05793392 +0.95 -109.16340620 +1.0 -109.22814603 +1.05 -109.26327993 +1.1 -109.27720018 +1.15 -109.27615783 +1.2 -109.26487504 +1.3 -109.22460984 +1.4 -109.17477453 +1.5 -109.12523982 +1.6 -109.08095505 +1.7 -109.04430616 +1.8 -109.01597075 +1.9 -108.99555900 +2.0 -108.98182723 +2.1 -108.97305457 +2.2 -108.96761034 +2.3 -108.96425025 +2.4 -108.96215621 +2.5 -108.96079393 +2.6 -108.95989437 +2.7 -108.95920126 +2.8 -108.95869602 +2.9 -108.95837454 +3.0 -108.95805932 +3.1 -108.95782602 +3.2 -108.95768795 +3.3 -108.95749227 +3.4 -108.95737020 +3.5 -108.95725807 +3.6 -108.95717304 +3.7 -108.95720153 +3.8 -108.95698787 +3.9 -108.95706059 +4.0 -108.95693337