From 9994a0f083c4b5fd9928801679f417305a05ddaa Mon Sep 17 00:00:00 2001 From: kossoski Date: Fri, 11 Feb 2022 19:50:56 +0100 Subject: [PATCH] update --- Be2_cc-pvtz/pes_ooCIo1.dat | 31 ++++++++++++++ Be2_cc-pvtz/pes_ooCIo1_4.dat | 6 +++ H4_cc-pvdz/pes_ooCIo1.dat | 46 ++++++++++----------- H4_cc-pvdz/pes_ooCIo1_2.dat | 73 ++++++++++++++++++++++++++++++++ H4_cc-pvdz/pes_ooCIs0.dat | 44 ++++++++++---------- HF_cc-pvdz/pes_ooCIo2.dat | 80 ++++++++++++++++++------------------ HF_cc-pvdz/pes_ooCIo2_1.dat | 27 ++++++++++++ HF_cc-pvdz/pes_ooCIo2_2.dat | 37 +++++++++++++++++ HF_cc-pvdz/pes_ooCIo2_3.dat | 42 +++++++++++++++++++ HF_cc-pvdz/pes_ooCIs0_1.dat | 42 +++++++++++++++++++ N2_cc-pvdz/pes_ooCIo1.dat | 60 +++++++++++++-------------- N2_cc-pvdz/pes_ooCIo1_4.dat | 28 +++++++++++++ N2_cc-pvdz/pes_ooCIo1_5.dat | 39 ++++++++++++++++++ N2_cc-pvdz/pes_ooCIo1_6.dat | 39 ++++++++++++++++++ N2_cc-pvdz/pes_ooCIo1_7.dat | 39 ++++++++++++++++++ N2_cc-pvdz/pes_ooCIs0.dat | 4 +- N2_cc-pvdz/pes_ooCIs0_3.dat | 39 ++++++++++++++++++ 17 files changed, 559 insertions(+), 117 deletions(-) create mode 100644 Be2_cc-pvtz/pes_ooCIo1.dat create mode 100644 Be2_cc-pvtz/pes_ooCIo1_4.dat create mode 100644 H4_cc-pvdz/pes_ooCIo1_2.dat create mode 100644 HF_cc-pvdz/pes_ooCIo2_1.dat create mode 100644 HF_cc-pvdz/pes_ooCIo2_2.dat create mode 100644 HF_cc-pvdz/pes_ooCIo2_3.dat create mode 100644 HF_cc-pvdz/pes_ooCIs0_1.dat create mode 100644 N2_cc-pvdz/pes_ooCIo1_4.dat create mode 100644 N2_cc-pvdz/pes_ooCIo1_5.dat create mode 100644 N2_cc-pvdz/pes_ooCIo1_6.dat create mode 100644 N2_cc-pvdz/pes_ooCIo1_7.dat create mode 100644 N2_cc-pvdz/pes_ooCIs0_3.dat diff --git a/Be2_cc-pvtz/pes_ooCIo1.dat b/Be2_cc-pvtz/pes_ooCIo1.dat new file mode 100644 index 0000000..7b3c9b7 --- /dev/null +++ b/Be2_cc-pvtz/pes_ooCIo1.dat @@ -0,0 +1,31 @@ +2.9 -29.22304961 +3.0 -29.22468989 +3.1 -29.22618679 +3.2 -29.22748367 +3.3 -29.22860157 +3.4 -29.22956042 +3.5 -29.23037904 +3.6 -29.23107497 +3.7 -29.23166425 +3.8 -29.23216138 +3.9 -29.23257917 +4.0 -29.23292892 +4.1 -29.23322046 +4.2 -29.23346231 +4.3 -29.23366187 +4.4 -29.23382550 +4.5 -29.23395873 +4.6 -29.23406633 +4.7 -29.23415244 +4.8 -29.23422060 +4.9 -29.23427392 +5.0 -29.23431502 +5.1 -29.23434612 +5.2 -29.23436913 +5.3 -29.23438561 +5.4 -29.23439686 +5.5 -29.23440400 +5.7 -29.23440923 +5.8 -29.23440866 +5.9 -29.23440664 +6.0 -29.23440356 diff --git a/Be2_cc-pvtz/pes_ooCIo1_4.dat b/Be2_cc-pvtz/pes_ooCIo1_4.dat new file mode 100644 index 0000000..73545c6 --- /dev/null +++ b/Be2_cc-pvtz/pes_ooCIo1_4.dat @@ -0,0 +1,6 @@ +5.4 -29.23439686 +5.5 -29.23440400 +5.7 -29.23440923 +5.8 -29.23440866 +5.9 -29.23440664 +6.0 -29.23440356 diff --git a/H4_cc-pvdz/pes_ooCIo1.dat b/H4_cc-pvdz/pes_ooCIo1.dat index 8a44743..1299f12 100644 --- a/H4_cc-pvdz/pes_ooCIo1.dat +++ b/H4_cc-pvdz/pes_ooCIo1.dat @@ -1,8 +1,8 @@ 1.0 -1.86577991 -1.1 -2.00102581 -1.2 -2.10638817 -1.3 -2.15352299 -1.35 -2.17533857 +1.1 -2.01406087 +1.2 -2.10646141 +1.3 -2.16811732 +1.35 -2.19028612 1.4 -2.20782561 1.45 -2.22142094 1.5 -2.23165046 @@ -23,25 +23,25 @@ 2.6 -2.14243291 2.7 -2.12747730 2.8 -2.11606285 -2.9 -2.07599295 -3.0 -2.06369584 -3.1 -2.05288550 -3.2 -2.04360535 -3.3 -2.03578583 -3.4 -2.02927190 -3.5 -2.02387237 -3.6 -2.01939986 -3.7 -2.01569086 -3.8 -2.01260992 -3.9 -2.01004694 -4.0 -2.00791269 -4.1 -2.00613417 -4.2 -2.00465154 -4.3 -2.00341520 -4.4 -2.00238404 -4.5 -2.00115470 -4.6 -2.00049928 -4.7 -1.99995193 +2.9 -2.10399819 +3.0 -2.09266949 +3.1 -2.08212825 +3.2 -2.07240321 +3.3 -2.06350255 +3.4 -2.05541711 +3.5 -2.04812352 +3.6 -2.04158664 +3.7 -2.03576328 +3.8 -2.03060439 +3.9 -2.02605713 +4.0 -2.02206750 +4.1 -2.01858169 +4.2 -2.01554743 +4.3 -2.01291488 +4.4 -2.01063758 +4.5 -2.00867273 +4.6 -2.00698127 +4.7 -2.00552819 4.8 -1.99949456 4.9 -1.99911221 5.0 -1.99879243 diff --git a/H4_cc-pvdz/pes_ooCIo1_2.dat b/H4_cc-pvdz/pes_ooCIo1_2.dat new file mode 100644 index 0000000..e901fb4 --- /dev/null +++ b/H4_cc-pvdz/pes_ooCIo1_2.dat @@ -0,0 +1,73 @@ +1.0 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a/HF_cc-pvdz/pes_ooCIo2_1.dat b/HF_cc-pvdz/pes_ooCIo2_1.dat new file mode 100644 index 0000000..e10fe7e --- /dev/null +++ b/HF_cc-pvdz/pes_ooCIo2_1.dat @@ -0,0 +1,27 @@ +1.2 -100.17242647 +1.25 -100.16093022 +1.3 -100.14846126 +1.35 -100.13621494 +1.4 -100.12434467 +1.45 -100.11296180 +1.5 -100.10213439 +1.6 -100.08232505 +1.7 -100.06499737 +1.8 -100.05024913 +1.9 -100.03793941 +2.0 -100.02787459 +2.1 -100.01979850 +2.2 -100.01341530 +2.3 -100.00842007 +2.4 -100.00452960 +2.5 -100.00150439 +2.6 -99.99914785 +2.7 -99.99730745 +2.8 -99.99586461 +2.9 -99.99472833 +3.0 -99.99382883 +3.5 -99.99139057 +4.0 -99.99048705 +4.5 -99.99011480 +5.0 -99.98995086 +5.5 -99.98986954 diff --git a/HF_cc-pvdz/pes_ooCIo2_2.dat b/HF_cc-pvdz/pes_ooCIo2_2.dat new file mode 100644 index 0000000..062b902 --- /dev/null +++ b/HF_cc-pvdz/pes_ooCIo2_2.dat @@ -0,0 +1,37 @@ +0.7 -100.12417081 +0.75 -100.17186690 +0.8 -100.20046173 +0.85 -100.21566010 +0.9 -100.22148066 +0.95 -100.22077896 +1.0 -100.21559134 +1.05 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