This file gives the conformational comparisons and the reference ab initio
"MP4SDQ/TZP" energy differences for 37 comparisons to experiment. The energy
difference is E(Conf 1) - E(Conf 2).
Conf 1 Conf 2 MP4SDQ/TZP
----------------------------
AM02A AM02B 1.035
AM04B AM04A 1.900
CA01B CA01A 4.794
CA04A CA04B 0.351
CE01B CE01A 5.648
CE02A CE02B 8.214
CE06B CE06A 0.339
CO03B CO03A 0.835
CO05B CO05A 0.985
CJ01A CJ01B 2.391
CJ02A CJ02B 2.203
CJ07A CJ07B 2.027
HL04A HL04B 0.584
HL05B HL05A 1.286
HL09A HL09B 0.031
HL10A HL10B -0.031
KT02A KT02B 1.299
KT04B KT04A 0.634
NH03A NH03B 0.502
NH04B NH04A 0.690
NH07B NH07A 0.784
NH09B NH09A 3.583
OH02A OH02B -0.056
OH04B OH04A 0.195
OH07D OH07C 0.326
OR01B OR01A 1.406
OR02B OR02A 2.272
OR03B OR03A 1.475
OR04B OR04C -0.006
RA04B RA04A 0.653
RA08B RA08A 6.137
RA10B RA10A 1.688
RA12A RA12B 0.044
RA14A RA14B 1.996
RA16C RA16B 0.985
RE03A RE03B 0.257
RE08B RE08A 1.274
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