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The document presents data on total energy values along the Intrinsic Reaction Coordinate (IRC). It includes a series of energy measurements in Hartree corresponding to various points on the X-axis, which represents the IRC. The values indicate a slight variation in total energy as the reaction coordinate progresses.

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11 views1 page

6 PP

The document presents data on total energy values along the Intrinsic Reaction Coordinate (IRC). It includes a series of energy measurements in Hartree corresponding to various points on the X-axis, which represents the IRC. The values indicate a slight variation in total energy as the reaction coordinate progresses.

Uploaded by

fjksajflksjfdkl
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as TXT, PDF, TXT or read online on Scribd
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# Total Energy along IRC

# X-Axis: Intrinsic Reaction Coordinate


# Y-Axis: Total Energy (Hartree)
# X Y
-3.1018600000 -1052.7702295900
-2.7917000000 -1052.7693180900
-2.4815400000 -1052.7683691700
-2.1713800000 -1052.7674038200
-1.8612000000 -1052.7664505400
-1.5510100000 -1052.7655411500
-1.2408000000 -1052.7647134800
-0.9305900000 -1052.7640123100
-0.6203900000 -1052.7634764600
-0.3102100000 -1052.7631363000
0.0000000000 -1052.7630177200
0.3102100000 -1052.7631399000
0.6203700000 -1052.7634940500
0.9305500000 -1052.7640467900
1.2407200000 -1052.7647541400
1.5508400000 -1052.7655563600
1.8608700000 -1052.7663834100
2.1707800000 -1052.7671680400
2.4805700000 -1052.7678628500
2.7903100000 -1052.7684466000
3.1000300000 -1052.7689168000

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