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ff_evaluation_suite
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ANNOUNCE,
README,
conf-e_147.mp4sdq_tzp,
conf-e_19.expt,
conf-e_19.mmd,
conf-e_19.mol2,
conf-e_37-147.energies,
conf-e_37-147.fc,
conf-e_37-147.mmd,
conf-e_37-147.mol2,
conf-e_37.expt,
conf-e_37.gvb-lmp2,
conf-e_37.mp4sdq_tzp,
conf-e_tables.ps,
conf_e_19.titles,
hbond.energies,
hbond.interactions,
hbond_dimers.fc,
hbond_dimers.mmd,
hbond_dimers.mol2,
hbond_dimers.titles,
hbond_monomers.fc,
hbond_monomers.mmd,
hbond_monomers.mol2,
hbond_monomers.titles,
hbond_table.ps
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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
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