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MP2 diferencias

MA1
OH 2.57838 2.57785 2.47811 2.47701 OH 2.5278375 0.45311
NH 2.77543 2.77651 NH 2.77597 0.122545
MA2
OH 2.61473 2.61357 2.43249 2.43201 OH 2.5232 0.32266
NH 2.75628 2.75952 NH 2.7579 0.202015
MA3 0.11094 0.12752
OH 2.68775 2.57681 2.52108 2.53025 OH 2.5789725 0.1893925
NH 2.59877 2.72629 NH 2.66253 0.306555
MP1 0.14592 0.16148
OH 2.65408 2.50816 2.44815 2.60963 OH 2.555005 0.1268225
NH 2.71154 3.33297 3.41893 NH 3.15448 0.022025
MP2 0.70739
OH 2.42829 2.42754 2.58545 2.58539 OH 2.5066675 0.5798875
NH 2.792 2.79266 NH 2.79233 0.0285

AMBER
MA1
OH 2.73601 2.73087 2.95581 3.02928 2.95665 3.02928
NH 2.88189 2.87991
MA2
OH 2.87914 2.87169 2.65956 2.66157
NH 2.991 2.99015
MA3
OH 2.76129 2.7615 2.98377 2.91358 2.97987 2.91455
NH 2.86488 2.86734
MP1
OH 2.70005 3.17184 2.78049 3.17184 2.98929 2.93416 3.02656
NH 3.12424 3.28031 2.90012
MP2
OH 2.72216 2.71612 3.03169 2.94898 3.01875 2.96015
NH 2.97226 2.97997

POLTEV
MA1
OH 3.01167 2.83215 2.93731 2.85457
NH 3.01082 3.04605
MA2
OH 3.26492 3.21299 2.78387 2.87676
NH 2.87657 2.9723
MA3
OH 2.82101 2.82084 2.98007 2.88163
NH 3.5054 3.5946
MP1
OH 2.84982 2.87611 3.67139 3.43056 2.89734
NH 3.51259 3.46637 3.67139 3.43056
MP2
OH 3.66509 3.66214 3.00582 3.00932
NH 3.44277 3.52626 3.44401 3.52537

SCAN
MA1
OH 2.33593 2.337 2.50722 2.50722
NH 2.69482 2.69481
MA2
OH 2.45129 2.45041 2.32924 2.3302
NH 2.62359 2.62348
MA3
OH 2.41211 2.40667 2.39412 2.44403
NH 2.65525 2.60333
MP1
OH 2.33211 2.43559 2.44013 2.55093
NH 2.92382 2.71088
MP2
OH 2.33609 2.33609 2.46665 2.46753
NH 2.76951 2.76752
iniciales
MA1
2.5383365 OH 3.0797 2.87148 2.52121 3.4514 OH
2.828642 NH 2.9123 2.88473 NH
MA2
OH 2.78409 2.62065 2.87338 3.10532 OH
NH 3.09359 2.82624 NH
MA3
OH 2.75281 2.96339 2.74121 2.61605 OH
NH 2.64663 3.29154 NH
MP1
OH 3.28621 2.42519 2.51753 2.49838 OH
NH 3.52254 2.83047 NH
MP2
OH 3.00354 3.16957 3.16957 3.00354 OH
NH 2.82083 2.82083 NH

diferencias
2.90631667 0.07463083 2.88353067
2.8809 0.017615 2.96305133

2.76799 0.07787
2.990575 0.03066

2.88576 0.117395
2.86611 0.102975

2.89983 2.957945 0.2761175


3.10155667 0.07494833

2.89964167 0.18691333
2.976115 0.155285

diferencias
2.908925 0.0720225 3.0600168
3.028435 0.12992 3.30154

3.034635 0.188775
2.924435 0.03548

2.8758875 0.1075225
3.55 0.580915

3.145044 0.4632165
3.5202275 0.3437225
3.3355925 0.2490375
3.4846025 0.6637725

diferencias
2.4218425 0.559105 OH 2.413528
2.694815 0.2037 NH 2.706701

2.390285 0.455575
2.623535 0.33638

2.4142325 0.3541325
2.62929 0.339795

2.43969 0.2421375
2.81735 0.359155

2.40159 0.684965
2.768515 0.052315
2.9809475
2.898515

2.84586
2.959915

2.768365
2.969085

2.6818275
3.176505

3.086555
2.82083

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