diff --git a/data/wfns/13C16O/13C16O_exact_PES.txt b/data/wfns/13C16O/13C16O_PES.txt similarity index 100% rename from data/wfns/13C16O/13C16O_exact_PES.txt rename to data/wfns/13C16O/13C16O_PES.txt diff --git a/data/wfns/13C16O/13C16O_PES_distance.txt b/data/wfns/13C16O/13C16O_PES_distance.txt new file mode 100644 index 0000000..d7a4abc --- /dev/null +++ b/data/wfns/13C16O/13C16O_PES_distance.txt @@ -0,0 +1,105 @@ +0.750000000 +0.800000000 +0.850000000 +0.900000000 +0.950000000 +1.000000000 +1.050000000 +1.100000000 +1.150000000 +1.200000000 +1.250000000 +1.300000000 +1.350000000 +1.400000000 +1.450000000 +1.500000000 +1.550000000 +1.600000000 +1.650000000 +1.700000000 +1.750000000 +1.800000000 +1.850000000 +1.900000000 +1.950000000 +2.000000000 +2.050000000 +2.100000000 +2.150000000 +2.200000000 +2.250000000 +2.300000000 +2.350000000 +2.400000000 +2.450000000 +2.500000000 +2.550000000 +2.600000000 +2.650000000 +2.700000000 +2.750000000 +2.800000000 +2.850000000 +2.900000000 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a/data/wfns/CO/CO_PES_distance.txt b/data/wfns/CO/CO_PES_distance.txt new file mode 100644 index 0000000..d7a4abc --- /dev/null +++ b/data/wfns/CO/CO_PES_distance.txt @@ -0,0 +1,105 @@ +0.750000000 +0.800000000 +0.850000000 +0.900000000 +0.950000000 +1.000000000 +1.050000000 +1.100000000 +1.150000000 +1.200000000 +1.250000000 +1.300000000 +1.350000000 +1.400000000 +1.450000000 +1.500000000 +1.550000000 +1.600000000 +1.650000000 +1.700000000 +1.750000000 +1.800000000 +1.850000000 +1.900000000 +1.950000000 +2.000000000 +2.050000000 +2.100000000 +2.150000000 +2.200000000 +2.250000000 +2.300000000 +2.350000000 +2.400000000 +2.450000000 +2.500000000 +2.550000000 +2.600000000 +2.650000000 +2.700000000 +2.750000000 +2.800000000 +2.850000000 +2.900000000 +2.950000000 +3.000000000 +3.050000000 +3.100000000 +3.150000000 +3.200000000 +3.250000000 +3.300000000 +3.350000000 +3.400000000 +3.450000000 +3.500000000 +3.550000000 +3.600000000 +3.650000000 +3.700000000 +3.750000000 +3.800000000 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--git a/data/wfns/DCl/DCL_PES_distance.txt b/data/wfns/DCl/DCL_PES_distance.txt new file mode 100644 index 0000000..d7a4abc --- /dev/null +++ b/data/wfns/DCl/DCL_PES_distance.txt @@ -0,0 +1,105 @@ +0.750000000 +0.800000000 +0.850000000 +0.900000000 +0.950000000 +1.000000000 +1.050000000 +1.100000000 +1.150000000 +1.200000000 +1.250000000 +1.300000000 +1.350000000 +1.400000000 +1.450000000 +1.500000000 +1.550000000 +1.600000000 +1.650000000 +1.700000000 +1.750000000 +1.800000000 +1.850000000 +1.900000000 +1.950000000 +2.000000000 +2.050000000 +2.100000000 +2.150000000 +2.200000000 +2.250000000 +2.300000000 +2.350000000 +2.400000000 +2.450000000 +2.500000000 +2.550000000 +2.600000000 +2.650000000 +2.700000000 +2.750000000 +2.800000000 +2.850000000 +2.900000000 +2.950000000 +3.000000000 +3.050000000 +3.100000000 +3.150000000 +3.200000000 +3.250000000 +3.300000000 +3.350000000 +3.400000000 +3.450000000 +3.500000000 +3.550000000 +3.600000000 +3.650000000 +3.700000000 +3.750000000 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data/wfns/F2/F2_PES.txt diff --git a/data/wfns/F2/F2_PES_distance.txt b/data/wfns/F2/F2_PES_distance.txt new file mode 100644 index 0000000..d7a4abc --- /dev/null +++ b/data/wfns/F2/F2_PES_distance.txt @@ -0,0 +1,105 @@ +0.750000000 +0.800000000 +0.850000000 +0.900000000 +0.950000000 +1.000000000 +1.050000000 +1.100000000 +1.150000000 +1.200000000 +1.250000000 +1.300000000 +1.350000000 +1.400000000 +1.450000000 +1.500000000 +1.550000000 +1.600000000 +1.650000000 +1.700000000 +1.750000000 +1.800000000 +1.850000000 +1.900000000 +1.950000000 +2.000000000 +2.050000000 +2.100000000 +2.150000000 +2.200000000 +2.250000000 +2.300000000 +2.350000000 +2.400000000 +2.450000000 +2.500000000 +2.550000000 +2.600000000 +2.650000000 +2.700000000 +2.750000000 +2.800000000 +2.850000000 +2.900000000 +2.950000000 +3.000000000 +3.050000000 +3.100000000 +3.150000000 +3.200000000 +3.250000000 +3.300000000 +3.350000000 +3.400000000 +3.450000000 +3.500000000 +3.550000000 +3.600000000 +3.650000000 +3.700000000 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