Created
November 18, 2016 11:45
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Elimination reaction SH(-) + CH3-CH2Cl with the growing string method at the HF-3c level
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| 10 | |
| 0.000000 | |
| C 0.000000 0.000000 0.000000 | |
| C 0.000000 0.000000 1.450002 | |
| Cl 1.782414 0.000000 2.108029 | |
| S -3.756164 0.139964 -1.368081 | |
| H 0.520198 0.905237 -0.380275 | |
| H 0.519191 -0.905679 -0.380232 | |
| H -0.525688 -0.903840 1.823125 | |
| H -0.525636 0.903895 1.823071 | |
| H -4.832053 0.160664 -2.199725 | |
| H -0.996755 -0.006489 -0.465228 | |
| 10 | |
| -9.751287 | |
| C 0.030245 -0.016658 -0.097488 | |
| C 0.005105 0.001489 1.447735 | |
| Cl 1.697080 0.037563 2.170936 | |
| S -3.589489 0.213643 -0.838680 | |
| H 0.494959 0.881589 -0.485399 | |
| H 0.564132 -0.884327 -0.466278 | |
| H -0.492632 -0.888129 1.837705 | |
| H -0.523031 0.884529 1.813570 | |
| H -4.266694 0.137839 -2.008727 | |
| H -1.013454 -0.059001 -0.445374 | |
| 10 | |
| -9.339384 | |
| C -0.126520 0.033820 -0.083312 | |
| C 0.050535 0.006545 1.449675 | |
| Cl 1.834286 -0.070074 1.975154 | |
| S -3.553907 0.313172 -0.641448 | |
| H 0.332214 0.911453 -0.520272 | |
| H 0.262870 -0.865472 -0.543658 | |
| H -0.420941 -0.875794 1.886307 | |
| H -0.351265 0.911738 1.908905 | |
| H -3.395470 -0.107249 -1.919596 | |
| H -1.224995 0.080164 -0.280847 | |
| 10 | |
| 24.828136 | |
| C -0.115718 0.045537 -0.075065 | |
| C -0.007378 0.026492 1.350043 | |
| Cl 2.101870 -0.098139 2.250588 | |
| S -3.258185 0.300215 -0.584623 | |
| H 0.210746 0.938687 -0.578919 | |
| H 0.108643 -0.874168 -0.592613 | |
| H -0.314822 -0.878223 1.871772 | |
| H -0.211528 0.949461 1.887925 | |
| H -3.142713 -0.178902 -1.854730 | |
| H -1.580841 0.151771 -0.250389 | |
| 10 | |
| 12.647802 | |
| C 0.065826 0.057739 -0.133093 | |
| C -0.028450 0.036404 1.190929 | |
| Cl 2.291152 -0.109512 2.741195 | |
| S -3.298226 0.273582 -0.470059 | |
| H 0.273352 0.969812 -0.665075 | |
| H 0.172908 -0.847156 -0.702307 | |
| H -0.232136 -0.878491 1.733568 | |
| H -0.133916 0.946487 1.768930 | |
| H -3.178018 -0.193974 -1.751748 | |
| H -1.918192 0.188506 -0.223072 | |
| 10 | |
| 5.778823 | |
| C 0.144974 0.047936 -0.214964 | |
| C 0.104171 0.055039 1.103763 | |
| Cl 2.405619 -0.076716 3.348471 | |
| S -3.531637 0.260655 -0.458851 | |
| H 0.256081 0.954344 -0.786942 | |
| H 0.152241 -0.869619 -0.780017 | |
| H 0.018104 -0.853819 1.688944 | |
| H 0.119332 0.971941 1.682005 | |
| H -3.506220 -0.130715 -1.772445 | |
| H -2.156375 0.153891 -0.321517 | |
| 10 | |
| 3.992757 | |
| C 0.040214 -0.000055 -0.367136 | |
| C 0.125271 0.042868 0.946784 | |
| Cl 2.269446 -0.051739 3.818557 | |
| S -3.970563 0.231085 -0.548939 | |
| H 0.076544 0.891618 -0.973552 | |
| H -0.039968 -0.931537 -0.904503 | |
| H 0.119125 -0.847296 1.568051 | |
| H 0.236450 0.970126 1.500394 | |
| H -4.065331 -0.017286 -1.895419 | |
| H -2.598540 0.087996 -0.545817 | |
| 10 | |
| 3.819724 | |
| C 0.017629 -0.040658 -0.452775 | |
| C 0.240097 0.025719 0.842676 | |
| Cl 2.222308 -0.001704 4.172285 | |
| S -4.382576 0.245092 -0.628428 | |
| H 0.004061 0.838616 -1.078297 | |
| H -0.142208 -0.981033 -0.957476 | |
| H 0.279824 -0.850324 1.483321 | |
| H 0.423532 0.960600 1.362629 | |
| H -4.598843 0.106898 -1.978121 | |
| H -3.031009 0.002845 -0.742307 | |
| 10 | |
| 5.962267 | |
| C 0.140782 -0.061776 -0.526038 | |
| C 0.473581 0.008762 0.727097 | |
| Cl 2.096220 0.070017 4.596969 | |
| S -4.818699 0.194025 -0.654730 | |
| H 0.098928 0.822210 -1.144961 | |
| H -0.103832 -1.023900 -1.002571 | |
| H 0.532034 -0.871563 1.359658 | |
| H 0.715153 0.945407 1.224556 | |
| H -5.193779 0.267523 -1.952852 | |
| H -3.487779 -0.037788 -0.898902 | |
| 10 | |
| 111.167605 | |
| C 0.059524 -0.007399 -0.040751 | |
| C 0.102866 0.010224 1.158304 | |
| Cl 4.111974 0.005004 3.903695 | |
| S -4.683175 0.188807 -1.548538 | |
| H 0.210588 0.994111 -0.476778 | |
| H -0.120928 -1.039548 -0.448891 | |
| H -0.080849 -0.986443 1.606500 | |
| H 0.012206 1.034676 1.558002 | |
| H -5.663654 0.198505 -2.437097 | |
| H -3.553098 -0.020715 -1.561966 | |
| 10 | |
| 146.749880 | |
| C 0.000000 0.000000 0.000000 | |
| C 0.000000 0.000000 1.200000 | |
| Cl 4.330127 0.000000 3.700000 | |
| S -4.695205 0.174955 -1.710101 | |
| H 0.181299 1.028198 -0.380275 | |
| H -0.181279 -1.028082 -0.380232 | |
| H -0.219783 -1.022238 1.573123 | |
| H -0.143100 1.035781 1.573069 | |
| H -5.771094 0.195655 -2.541745 | |
| H -3.624564 -0.023597 -1.691738 |
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