This file gives the conformational comparisons and the reference ab initio "MP4SDQ/TZP" energy differences for 147 comparisons to theory. The energy difference is E(Conf 1) - E(Conf 2). Conf 1 Conf 2 MP4SDQ/TZP ------------------------------- AM02A AM02B 1.03539 AM04B AM04A 1.89508 AM07B AM07A 0.41416 AM09B AM09A 0.90989 AM10B AM10A 1.07932 AM10C AM10A 2.20256 AM10D AM10A 4.87575 AM10E AM10A 2.76104 AM10F AM10A 4.09764 AM13B AM13A 0.03765 AM14A AM14D 0.23845 AM14B AM14D 1.49975 AM14C AM14D 0.08158 AM15A AM15C 0.03765 AM15B AM15C 0.96009 AM15D AM15C 0.72164 AM16B AM16A 1.66100 AM17B AM17A 1.64000 AM17C AM17A 2.19800 AM17D AM17A 5.34800 AM17E AM17A 3.19600 AM17F AM17A 4.25200 CA01B CA01A 4.79418 CA02B CA02A 5.85467 CA03B CA03A 0.85341 CA04A CA04B 0.35141 CA05B CA05A 1.63780 CA07A CA07B 0.21335 CA08B CA08A 2.22139 CA08C CA08A 1.65035 CA09B CA09A 1.66918 CE01B CE01A 5.64759 CE02A CE02B 8.21411 CE05B CE05A 2.79242 CE06B CE06A 0.33886 CE07B CE07A 2.42846 CE08B CE08A 4.30472 CE10B CE10A 1.48092 CJ01A CJ01B 2.39081 CJ02A CJ02B 2.20256 CJ03A CJ03B 2.07706 CJ04A CJ04B 1.04794 CJ05B CJ05A 0.60868 CJ06A CJ06B 0.42671 CJ07A CJ07B 2.02686 CJ08A CJ08B 3.14383 CJ09B CJ09A 0.59613 CJ13B CJ13A 2.42846 CJ13C CJ13A 1.26757 CO03B CO03A 0.83459 CO05B CO05A 0.98519 CO06B CO06A 0.69026 CO07B CO07A 0.13805 CO08A CO08C 0.20080 CO08B CO08C 0.28865 CO09A CO09B 0.43298 CO10B CO10A 0.37023 CO12A CO12B 0.18198 CO13A CO13B 0.70281 CO14B CO14A 5.40286 HL04A HL04B 0.58358 HL05B HL05A 1.28640 HL09A HL09B 0.03138 HL10B HL10A 0.03138 IM01A IM01B 2.02686 IM04A IM04B 1.99579 IM07B IM07A 1.73193 KT02A KT02B 1.29895 KT03B KT03A 2.43474 KT04B KT04A 0.63379 KT05B KT05A 2.25276 NC05A NC05B 0.06903 NC07B NC07A 0.62123 NH02B NH02A 0.33258 NH03A NH03B 0.50201 NH04B NH04A 0.69026 NH07B NH07A 0.78439 NH09B NH09A 3.58308 NH11B NH11A 0.08158 NH16B NH16A 0.50201 NH16C NH16A 0.15060 NH17B NH17A 0.66516 NH18A NH18B 1.38680 NH20B NH20A 1.38052 NH21B NH21A 1.69428 NH22B NH22A 0.68399 NH23B NH23A 0.19453 OH02B OH02A 0.05647 OH03B OH03A 0.22590 OH03C OH03A 0.05020 OH03D OH03A 0.19453 OH03E OH03A 0.10040 OH04B OH04A 0.19453 OH06A OH06D 1.11069 OH06B OH06D 1.04794 OH06C OH06D 1.13579 OH07A OH07C 0.17570 OH07B OH07C 1.14207 OH07D OH07C 0.32631 OH10A OH10B 1.43072 OH11B OH11A 1.12952 OH12A OH12C 1.23619 OH12B OH12C 1.11069 OH13B OH13A 0.37651 OH14B OH14A 0.10040 OH14C OH14A 0.17570 OH14D OH14A 0.47691 OH14E OH14A 0.28865 OH14F OH14A 0.55848 OH14G OH14A 0.74674 OH14H OH14A 0.57103 OH14I OH14A 1.12952 OH15A OH15B 2.70457 OH15C OH15B 0.48946 OH15D OH15B 1.40562 OR01B OR01A 1.40562 OR02B OR02A 2.27159 OR03B OR03A 1.47465 OR04A OR04B 2.09588 OR04C OR04B 0.00628 OR13B OR13A 1.90763 RA04B RA04A 0.65261 RA08B RA08A 6.13705 RA10B RA10A 1.68800 RA12A RA12B 0.04393 RA14A RA14B 1.9973 RA14C RA14B 1.7091 RA14D RA14B 2.9691 RA15B RA15A 0.77184 RA16A RA16B 1.9652 RA16C RA16B 0.9853 RA16D RA16B 3.6454 RE03A RE03B 0.25728 RE04B RE04A 0.61496 RE05A RE05B 0.01883 RE07A RE07B 0.33258 RE08B RE08A 1.27385 RE10B RE10A 1.31150 SR02B SR02A 0.74046 SR04B SR04A 0.75929 SR09B SR09A 0.30120 SR09C SR09A 1.22992 SR11A SR11C 0.85969 SR11B SR11C 1.76958 SR12B SR12A 0.08785 SR12C SR12A 0.65889 SR12D SR12A 0.25100