2aminopyridine¶
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Comment
2-aminopyridine, S22 Complex Elec.: 6-31G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
N -0.297712 -1.170382 0.001714
C -0.912531 0.026013 0.004723
C -0.175714 1.226496 0.003700
C 1.204216 1.176210 0.000547
C 1.842683 -0.065832 -0.001280
C 1.045154 -1.196712 0.000533
H -0.697132 2.173907 0.003778
H 1.778223 2.092763 0.001427
H 2.918377 -0.152929 -0.000909
H 1.493951 -2.183173 0.004591
N -2.277071 0.027597 -0.043650
H -2.727502 0.885639 0.221497
H -2.756811 -0.823399 0.254372
pyrazine¶
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Comment
Pyrazine Elec.: 6-31G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
C 0.696140 -1.130872 -0.001974
C -0.696140 -1.130872 -0.001974
N -1.414480 0.000953 0.003286
C -0.696730 1.129848 -0.001397
C 0.696730 1.129848 -0.001397
N 1.414480 0.000953 0.003286
H 1.247280 -2.062705 -0.000861
H -1.247280 -2.062705 -0.000861
H -1.247560 2.061660 -0.004657
H 1.247560 2.061660 -0.004657
phenol¶
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Comment
Phenol Elec.: 6-31G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
C -0.916997 -0.003850 0.000000
C -0.216641 -1.208924 0.000000
C 1.176611 -1.202006 0.000000
C 1.874269 0.002563 0.000000
C 1.166193 1.203675 0.000000
C -0.224514 1.205644 0.000000
O -2.283318 0.056000 0.000000
H -2.621973 -0.845239 0.000000
H -0.757484 -2.147764 0.000000
H 1.711976 -2.141562 0.000000
H 2.954799 0.006025 0.000000
H 1.696953 2.145764 0.000000
H -0.787062 2.128534 0.000000
pyridone¶
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Comment
2-pyridoxine, S22 Complex Elec.: 6-31G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
O -2.242413 -0.023741 -0.004502
N -0.264207 1.117772 0.005036
C 1.171258 -1.194422 0.000846
C 1.847365 0.047728 -0.003389
C 1.088474 1.183810 -0.001402
C -1.002652 -0.057887 0.000815
C -0.196628 -1.250542 0.003061
H 1.740815 -2.114468 0.000629
H 2.923048 0.113247 -0.008063
H 1.510672 2.178411 -0.005974
H -0.724612 -2.192307 0.003870
H -0.813109 1.998495 0.011847
adenine-wc¶
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Comment
Adenine, S22 WC Dimer Elec.: 6-31G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
N 1.946697 -0.459208 0.002694
C 1.211505 0.664598 0.000648
C -0.190020 0.525984 0.000085
C -0.684328 -0.778091 -0.001247
N 0.023373 -1.915426 -0.001448
C 1.328477 -1.659339 0.001164
N -1.200813 1.458758 0.001843
C -2.297901 0.720321 0.001175
N -2.048907 -0.624562 -0.000942
N 1.818193 1.859760 -0.009631
H 1.995293 -2.512331 0.002475
H -3.302020 1.110149 0.002177
H -2.725592 -1.369501 -0.001541
H 2.830565 1.920513 0.043317
H 1.247354 2.683679 0.035843
dcm¶
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Comment
FRAGNAMEEFP GENERATED AT Wed Jul 18 14:30:26 2012
$DCM
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
Full Geometry in Angstroms
C 0.000001 -0.801518 -0.000010
H 0.000001 -1.404844 0.886898
H -0.000001 -1.405115 -0.886674
CL 1.467770 0.178018 -0.000002
CL -1.467770 0.178018 -0.000002
pentane¶
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Comment
Pentane, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
C 0.000000 2.533200 0.334434
H -0.879710 2.565090 0.977044
H 0.879710 2.565090 0.977044
H 0.000000 3.433960 -0.277306
C 0.000000 1.271780 -0.519136
H 0.874580 1.269170 -1.173596
H -0.874580 1.269170 -1.173596
C 0.000000 0.000000 0.318304
H 0.875270 0.000000 0.974624
H -0.875270 0.000000 0.974624
C 0.000000 -1.271780 -0.519136
H 0.874580 -1.269170 -1.173596
H -0.874580 -1.269170 -1.173596
C 0.000000 -2.533200 0.334434
H -0.879710 -2.565090 0.977044
H 0.000000 -3.433960 -0.277306
H 0.879710 -2.565090 0.977044
thymine-wc¶
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Comment
Thymine, S22 WC Dimer Elec.: 6-31G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
N -1.107052 -1.237551 -0.000444
C 0.232428 -1.528255 -0.000172
C 1.179726 -0.564194 0.000001
C 0.737089 0.822586 -0.000260
N -0.631886 1.017361 -0.001470
C -1.612422 0.050836 -0.000138
C 2.646037 -0.841169 0.000415
O 1.513440 1.779919 0.000594
O -2.806912 0.289393 0.001180
H -1.798058 -1.969059 0.000258
H -0.969551 2.003107 -0.001666
H 0.482619 -2.579865 0.000083
H 3.119129 -0.396887 -0.873926
H 3.118566 -0.397012 0.875117
H 2.839304 -1.911955 0.000403
c2h5oh¶
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Comment
FRAGNAMEEFP GENERATED AT Wed Jul 18 11:34:09 2012
$C2H5OH
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
Full Geometry in Angstroms
C -1.270523 0.250209 0.013482
C 0.014745 -0.557291 -0.030369
O 1.161120 0.243635 0.058487
H -2.133098 -0.406516 -0.022769
H -1.334218 0.928151 -0.832514
H -1.321263 0.837360 0.922331
H 0.060238 -1.232834 0.813290
H 0.046243 -1.164406 -0.931998
H 1.206620 0.827957 -0.675504
acetone¶
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Comment
FRAGNAMEEFP GENERATED AT Wed Jul 18 13:43:09 2012
$ACETONE
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
Full Geometry in Angstroms
C -1.285598 -0.688680 0.000011
C 0.000000 0.106222 0.000002
C 1.285605 -0.688669 -0.000016
O -0.000007 1.291739 0.000000
H -2.133453 -0.021018 -0.000541
H -1.325618 -1.330608 0.873525
H -1.325183 -1.331262 -0.873061
H 2.133453 -0.020997 -0.000449
H 1.325147 -1.331335 -0.873014
H 1.325680 -1.330511 0.873573
ethane¶
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Comment
FRAGNAMEEFP GENERATED AT Tue Apr 30 16:36:03 2013
$ETHANE
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
Full Geometry in Angstroms
C -0.762615 0.000001 0.000000
C 0.762622 0.000002 0.000000
H -1.154948 -1.010792 -0.000154
H -1.154973 0.505513 -0.875291
H -1.154973 0.505245 0.875445
H 1.154917 1.010805 0.000154
H 1.154946 -0.505267 -0.875444
H 1.154946 -0.505535 0.875290
dmso¶
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Comment
FRAGNAMEEFP GENERATED AT Wed Jul 18 14:07:02 2012
$DMSO
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
Full Geometry in Angstroms
C -1.351465 -0.848122 0.222043
S -0.000001 0.139397 -0.408502
C 1.351490 -0.848085 0.222043
O -0.000022 1.383228 0.354940
H -2.266866 -0.340402 -0.045273
H -1.275457 -0.919582 1.298559
H -1.332873 -1.829381 -0.234075
H 2.266876 -0.340333 -0.045265
H 1.332930 -1.829340 -0.234080
H 1.275483 -0.919549 1.298560
aceticacid-gp¶
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Comment
Acetic acid, gas phase monomer, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
C 0.039926 -0.101371 0.000000
O 0.671568 -1.131236 0.000000
O 0.631656 1.119162 0.000000
H 1.583763 0.941625 0.000000
C -1.452898 0.022190 0.000000
H -1.897231 -0.965551 0.000000
H -1.772814 0.579167 0.877400
H -1.772814 0.579167 -0.877400
ethene¶
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Comment
Ethylene (ethene) Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
C -0.667396 0.000087 0.000000
C 0.667396 0.000087 0.000000
H -1.233788 0.923077 0.000000
H 1.233788 0.923077 0.000000
H -1.231016 -0.924113 0.000000
H 1.231016 -0.924113 0.000000
methane¶
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Comment
Methane Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
C 0.000000 0.000000 0.000000
H 0.626700 0.626700 0.626700
H -0.626700 -0.626700 0.626700
H -0.626700 0.626700 -0.626700
H 0.626700 -0.626700 -0.626700
methylamine¶
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Comment
Methylamine, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
N -0.721090 0.000000 0.073284
H -1.089325 0.805920 -0.414424
H -1.089325 -0.805920 -0.414424
C 0.738880 0.000000 -0.013895
H 1.127039 -0.875000 0.502646
H 1.145923 0.000000 -1.029223
H 1.127039 0.875000 0.502646
h2o¶
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Comment
FRAGNAMEEFP GENERATED AT Tue Mar 27 16:14:27 2012
$H2O
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=6-311++G(3df,2p)
Full Geometry in Angstroms
O 0.000000 0.063030 0.000000
H -0.752652 -0.500166 0.000000
H 0.752652 -0.500166 0.000000
ch4¶
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Comment
FRAGNAMEEFP GENERATED AT Wed Jul 18 11:27:40 2012
$CH4
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
Full Geometry in Angstroms
C -0.000007 -0.000002 0.000023
H 0.559197 -0.843228 0.384108
H -1.038888 -0.094506 0.288197
H 0.074416 0.020487 -1.079492
H 0.405361 0.917269 0.406907
hydrogencyanide¶
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Comment
Hydrogen cyanide Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
N -0.602008 0.000025 0.000000
C 0.565331 -0.000061 0.000000
H 1.633210 0.000379 0.000000
D 3.633210 0.000379 0.000000
acetamide-gp¶
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Comment
Acetamide, S66 gas phase monomer, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
C 0.043961 0.085203 -0.005602
O 0.471547 1.227060 0.003308
N 0.868937 -1.004398 -0.020023
H 1.850976 -0.843990 0.117452
H 0.508877 -1.928314 0.122079
C -1.431795 -0.238820 0.000340
H -1.769813 -0.327018 1.031932
H -1.652592 -1.169599 -0.517030
H -1.969844 0.579150 -0.466069
ch3oh¶
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Comment
FRAGNAMEEFP GENERATED AT Fri Jun 8 14:12:58 2012
$CH3OH
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
Full Geometry in Angstroms
C -0.717119 0.013446 -0.000001
O 0.678634 -0.063043 -0.000001
H -1.094134 0.520396 0.883227
H -1.094993 -0.998593 -0.000048
H -1.094156 0.520490 -0.883163
H 1.051482 0.798141 0.000002
ccl4¶
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Comment
FRAGNAMEEFP GENERATED AT Wed Jul 18 13:15:17 2012
$CCL4
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
Full Geometry in Angstroms
C -0.000049 0.000028 -0.000070
CL 0.259957 -0.246051 1.724202
CL -1.717643 0.239125 -0.306444
CL 0.563161 -1.413802 -0.886119
CL 0.894541 1.420719 -0.531616
cyclopentane¶
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Comment
Cyclopentane, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
C 1.274536 -0.248276 0.015408
H 1.896288 -0.262311 0.908883
H 1.925746 -0.475194 -0.826626
C 0.122240 -1.275242 0.135374
H 0.030375 -1.612348 1.168149
H 0.283877 -2.158931 -0.478951
C -1.141588 -0.502663 -0.256509
H -2.051894 -0.944460 0.145791
H -1.238924 -0.466814 -1.343857
C -0.855666 0.901314 0.270158
H -0.925362 0.902335 1.360459
H -1.539386 1.658704 -0.110278
C 0.593814 1.127109 -0.164593
H 1.090504 1.917557 0.395015
H 0.608118 1.414764 -1.216652
uracil-gp¶
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Comment
Uracil, S66, gas-phase monomer, Elec.: 6-31G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
N 0.035189 0.942883 0.000000
H 0.048212 1.953603 0.000000
C 1.288023 0.310598 0.000000
O 2.313485 0.968410 0.000000
C 1.199593 -1.140061 0.000000
H 2.110130 -1.713656 0.000000
C -0.009221 -1.736613 0.000000
H -0.126582 -2.810017 0.000000
N -1.174184 -1.015535 0.000000
H -2.070599 -1.472561 0.000000
C -1.219411 0.368896 0.000000
O -2.258420 0.998327 0.000000
neopentane¶
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Comment
Neopentane, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
C 0.000000 0.000000 0.000000
C 0.881340 0.881340 0.881340
H 1.521730 1.521730 0.273200
H 0.273200 1.521730 1.521730
H 1.521730 0.273200 1.521730
C -0.881340 0.881340 -0.881340
H -1.521730 0.273200 -1.521730
H -1.521730 1.521730 -0.273200
H -0.273200 1.521730 -1.521730
C -0.881340 -0.881340 0.881340
H -1.521730 -1.521730 0.273200
H -1.521730 -0.273200 1.521730
H -0.273200 -1.521730 1.521730
C 0.881340 -0.881340 -0.881340
H 1.521730 -1.521730 -0.273200
H 0.273200 -1.521730 -1.521730
H 1.521730 -0.273200 -1.521730
adenine-stack¶
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Comment
Adenine, S22 Stack Dimer Elec.: 6-31G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
C -0.190801 -0.524795 0.001097
N -1.202629 -1.457753 -0.007931
C -2.298700 -0.718488 -0.005752
H -3.302884 -1.108459 -0.010975
N -2.051553 0.626758 0.004323
H -2.729780 1.370239 0.006955
C -0.686448 0.780599 0.005930
N 0.025517 1.911707 0.005800
C 1.333038 1.649644 -0.005645
H 1.989156 2.509848 -0.011294
N 1.955190 0.454345 -0.012177
C 1.208229 -0.651995 -0.002132
N 1.816774 -1.865535 0.044799
H 1.259232 -2.666552 -0.195276
H 2.792551 -1.883031 -0.195708
water¶
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Comment
Water Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
O 0.000000 0.000000 0.066433
H 0.000000 0.753200 -0.527167
H 0.000000 -0.753200 -0.527167
formicacid¶
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Comment
Formic Acid, S22 H-bond Dimer Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
C 0.077691 -0.404110 0.000000
O -1.128002 0.119130 0.000000
O 1.133662 0.208328 0.000000
H 0.043506 -1.497035 0.000000
H -1.058384 1.111703 0.000000
pyridine¶
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Comment
Pyridine, S66, Elec.: 6-31G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
N 0.000000 0.000000 1.393973
C 0.000000 -1.140880 0.691923
H 0.000000 -2.054940 1.273233
C 0.000000 -1.194050 -0.699677
H 0.000000 -2.148990 -1.206027
C 0.000000 0.000000 -1.412947
H 0.000000 0.000000 -2.494377
C 0.000000 1.194050 -0.699677
H 0.000000 2.148990 -1.206027
C 0.000000 1.140880 0.691923
H 0.000000 2.054940 1.273233
cl2¶
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Comment
FRAGNAMEEFP GENERATED AT Wed Jul 18 15:34:43 2012
$CL2
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
Full Geometry in Angstroms
CL -0.987026 0.000000 0.000000
CL 0.987026 0.000000 0.000000
benzene¶
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Comment
Benzene Elec.: 6-31G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
C 0.696821 -1.206894 0.000000
C 1.393641 0.000000 0.000000
C 0.696821 1.206894 0.000000
C -0.696821 1.206894 0.000000
C -1.393641 0.000000 0.000000
C -0.696821 -1.206894 0.000000
H 1.237534 -2.143485 0.000000
H 2.475068 0.000000 0.000000
H 1.237534 2.143485 0.000000
H -1.237534 2.143485 0.000000
H -2.475068 0.000000 0.000000
H -1.237534 -2.143485 0.000000
h2¶
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Comment
FRAGNAMEEFP GENERATED AT Wed Jul 18 15:25:29 2012
$H2
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
Full Geometry in Angstroms
H -0.367112 0.000000 0.000000
H 0.367112 0.000000 0.000000
nmethylacetamide¶
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Comment
Peptide bond model, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
C 1.769122 0.676337 -0.000351
H 1.631806 1.755107 0.004384
H 2.340337 0.391745 -0.880485
H 2.345268 0.384570 0.874148
C 0.472184 -0.099167 0.000208
O 0.451228 -1.322406 0.000079
N -0.656393 0.664064 0.000788
H -0.556234 1.662010 -0.000907
C -1.978861 0.079841 -0.000490
H -1.848969 -0.997750 0.008358
H -2.542617 0.378205 0.881590
H -2.535629 0.363993 -0.891762
c6h6¶
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Comment
FRAGNAMEEFP GENERATED AT Wed Jul 18 19:03:10 2012
$C6H6
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
Full Geometry in Angstroms
C -0.515357 1.283171 0.001941
C 0.853604 1.087880 -0.004609
C 1.369001 -0.195289 0.002620
C -1.369006 0.195278 0.002888
C -0.853584 -1.087872 -0.004803
C 0.515338 -1.283143 0.002177
H -0.915324 2.279459 0.005656
H 1.516245 1.932490 -0.015766
H 2.431801 -0.346996 0.008184
H -2.431828 0.346799 0.009774
H -1.516042 -1.932593 -0.017856
H 0.915184 -2.279454 0.007457
nh3¶
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Comment
FRAGNAMEEFP GENERATED AT Tue Mar 27 16:16:45 2012
$NH3
EFP DATA FOR FRAGNAME SCFTYP=RHF ... GENERATED WITH BASIS SET=6-311++G(3df,2p)
Full Geometry in Angstroms
N 0.000000 0.000000 -0.063177
H -0.466791 -0.808506 0.292603
H -0.466791 0.808506 0.292603
H 0.933582 0.000000 0.292603
methanol¶
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Comment
Methanol, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
O 0.689845 -0.063814 0.000000
H 1.026676 0.834594 0.000000
C -0.726417 0.012939 0.000000
H -1.095741 -1.008091 0.000000
H -1.114977 0.516104 0.887270
H -1.114977 0.516104 -0.887270
formamide¶
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Comment
Formamide, S22 Dimer Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
C -0.085066 -0.404452 0.000000
O -1.129812 0.205930 0.000000
N 1.138474 0.166062 0.000000
H -0.043279 -1.493705 0.000000
H 1.225622 1.163209 0.000000
H 1.943097 -0.429351 0.000000
indole¶
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Comment
Indole, S22 Complex Elec.: 6-31G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
H 3.112818 1.194452 0.003879
C 2.157723 0.686391 0.004452
C 0.988223 1.429181 -0.000611
H 1.022763 2.511112 -0.004525
C -0.243711 0.754051 -0.002940
C -1.607660 1.168976 0.000133
H -1.985680 2.177226 -0.009178
C -2.374160 0.025843 0.005666
N -1.552555 -1.074140 -0.009326
C -0.243529 -0.668572 -0.000083
C 0.933683 -1.419112 -0.002547
H 0.913892 -2.501057 0.001284
C 2.132045 -0.722899 0.000520
H 3.064732 -1.270666 0.000627
H -1.860733 -2.026513 0.074060
H -3.445035 -0.089573 0.008789
aceticacid-hb¶
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Comment
Acetic acid, H-bond monomer, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
C -0.044538 0.078342 0.000537
O -0.602629 1.168456 -0.000109
O -0.683477 -1.080692 0.000022
H -1.662790 -0.908206 -0.001780
C 1.444042 -0.084071 0.000078
H 1.920832 0.888253 0.019147
H 1.744328 -0.670527 0.864997
H 1.745414 -0.634190 -0.888299
ethyne¶
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Comment
Acetylene (ethyne) Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
C 0.000000 0.000000 0.603725
C 0.000000 0.000000 -0.603535
H 0.000000 0.000000 -1.669425
H 0.000000 0.000000 1.667155
D 2.000000 0.000000 0.603725
acetamide-hb¶
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Comment
Acetamide, S66 H-bond monomer, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
C -0.046141 0.068233 0.000369
O -0.356977 1.261505 -0.000067
N -0.952698 -0.925993 0.000094
H -1.951019 -0.708901 -0.001835
H -0.652211 -1.881153 -0.000309
C 1.405590 -0.345673 -0.000025
H 1.882100 0.069306 -0.884682
H 1.547735 -1.423089 0.013128
H 1.889264 0.092320 0.869357
thymine-stack¶
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Comment
Thymine, S22 Stack Dimer Elec.: 6-31G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
N -0.631068 1.008373 0.000000
H -0.956616 1.965303 0.000000
C -1.621963 0.046276 0.000000
O -2.811896 0.294542 0.000000
N -1.111269 -1.236531 0.000000
H -1.799085 -1.970904 0.000000
C 0.232329 -1.524996 0.000000
H 0.479851 -2.577001 0.000000
C 1.183246 -0.566233 0.000000
C 0.755835 0.828589 0.000000
O 1.508925 1.789508 0.000000
C 2.648712 -0.848917 0.000000
H 2.838441 -1.920120 0.000000
H 3.122602 -0.405796 -0.874359
H 3.122602 -0.405796 0.874359
uracil¶
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Comment
Uracil, S22 H-Bond, Stack Dimer Elec.: 6-31G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
N -1.176150 -1.013895 0.009636
C -0.014859 -1.735764 -0.010189
H -0.135102 -2.807995 -0.049711
C 1.195422 -1.139958 0.012847
H 2.105169 -1.714739 -0.003735
C 1.284759 0.308466 0.015077
O 2.313695 0.963702 -0.052809
N 0.038116 0.943313 0.083774
H 0.044958 1.955145 0.033206
C -1.216003 0.367805 0.015837
O -2.251460 1.002337 -0.044844
H -2.065926 -1.465704 -0.127550
ammonia¶
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Comment
Ammonia Elec.: 6-31+G* Rest: 6-311++G(3df,2p)
Full Geometry in Angstroms
N 0.000000 0.000000 0.069609
H 0.000000 0.932400 -0.322391
H 0.807400 -0.466200 -0.322391
H -0.807400 -0.466200 -0.322391