| Title: | /CeBn CeBn-singlepoint |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494669 |
| Program: | AMS 2024.105 |
| Author: | O'Leary, Cara: Vlaisavljevich, Bess |
| Formula: | C43H88CeN3P3 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| 138 | |||
|---|---|---|---|
| /CeBn CeBn-singlepoint | |||
| Ce | 7.468995 | 12.604672 | 13.858466 |
| P | 10.651827 | 10.867487 | 13.014657 |
| N | 9.202275 | 11.403308 | 13.348448 |
| C | 8.863650 | 14.270023 | 15.339496 |
| H | 9.646441 | 13.848751 | 15.976118 |
| H | 9.234305 | 14.943936 | 14.556526 |
| P | 6.111798 | 14.156473 | 10.729236 |
| N | 6.778231 | 13.554405 | 12.029159 |
| C | 7.624003 | 14.620768 | 15.962155 |
| N | 5.964659 | 11.248345 | 14.626658 |
| C | 7.253059 | 14.158952 | 17.262808 |
| H | 7.991900 | 13.608484 | 17.851147 |
| C | 6.004871 | 14.432169 | 17.804793 |
| H | 5.774901 | 14.086333 | 18.815529 |
| C | 5.035975 | 15.143675 | 17.078733 |
| H | 4.056211 | 15.349335 | 17.511229 |
| C | 5.352072 | 15.573603 | 15.788587 |
| H | 4.613174 | 16.123445 | 15.200683 |
| C | 11.424797 | 10.024744 | 14.584721 |
| C | 10.718795 | 8.675565 | 14.812875 |
| H | 9.629915 | 8.797578 | 14.824822 |
| H | 11.023538 | 8.284639 | 15.796952 |
| H | 10.984424 | 7.918211 | 14.066287 |
| C | 11.073593 | 10.900601 | 15.804276 |
| H | 11.648074 | 11.830604 | 15.848385 |
| H | 11.291285 | 10.328987 | 16.720208 |
| H | 10.007278 | 11.160107 | 15.800672 |
| C | 12.943038 | 9.791306 | 14.533045 |
| H | 13.249398 | 9.175663 | 13.678296 |
| H | 13.249170 | 9.257479 | 15.447757 |
| H | 13.512057 | 10.728167 | 14.503934 |
| C | 11.812327 | 12.323846 | 12.462969 |
| C | 12.153273 | 13.171733 | 13.702921 |
| H | 11.247274 | 13.453674 | 14.253802 |
| H | 12.645829 | 14.097637 | 13.366233 |
| H | 12.845956 | 12.668347 | 14.387050 |
| C | 13.116401 | 11.898958 | 11.768591 |
| H | 13.735625 | 11.241305 | 12.390407 |
| H | 13.711481 | 12.801531 | 11.553118 |
| H | 12.937592 | 11.396082 | 10.810265 |
| C | 11.005732 | 13.241510 | 11.523318 |
| H | 10.874045 | 12.816506 | 10.523870 |
| H | 11.547516 | 14.193649 | 11.409465 |
| H | 10.012028 | 13.459071 | 11.937648 |
| C | 10.550777 | 9.565230 | 11.581030 |
| C | 10.304918 | 10.309653 | 10.254927 |
| H | 9.471793 | 11.016977 | 10.342773 |
| H | 10.036341 | 9.569525 | 9.484151 |
| H | 11.190676 | 10.845740 | 9.894715 |
| C | 9.289637 | 8.713235 | 11.830972 |
| H | 9.389740 | 8.034370 | 12.683549 |
| H | 9.097649 | 8.099229 | 10.936647 |
| H | 8.420127 | 9.360024 | 12.007279 |
| C | 11.778319 | 8.655084 | 11.419815 |
| H | 12.702101 | 9.219469 | 11.241139 |
| H | 11.621438 | 7.998903 | 10.547822 |
| H | 11.937604 | 8.003420 | 12.287274 |
| C | 6.626931 | 16.015910 | 10.529589 |
| C | 5.845652 | 16.868989 | 11.548032 |
| H | 4.783526 | 16.972508 | 11.299023 |
| H | 6.278427 | 17.881782 | 11.558033 |
| H | 5.929684 | 16.461537 | 12.562725 |
| C | 8.112240 | 16.123666 | 10.931369 |
| H | 8.283296 | 15.646299 | 11.905017 |
| H | 8.377785 | 17.189559 | 11.010829 |
| H | 8.791170 | 15.664360 | 10.206111 |
| C | 6.418351 | 16.608986 | 9.127043 |
| H | 7.052061 | 16.132360 | 8.369630 |
| H | 6.690436 | 17.677039 | 9.149564 |
| H | 5.375717 | 16.545242 | 8.791827 |
| C | 6.702334 | 13.159027 | 9.173177 |
| C | 8.173456 | 13.521372 | 8.896497 |
| H | 8.296582 | 14.530425 | 8.486526 |
| H | 8.574468 | 12.815407 | 8.151701 |
| H | 8.779157 | 13.431848 | 9.805891 |
| C | 5.883507 | 13.376912 | 7.891474 |
| H | 4.848357 | 13.028247 | 7.987434 |
| H | 6.344275 | 12.797642 | 7.074416 |
| H | 5.863308 | 14.427081 | 7.575399 |
| C | 6.693213 | 11.664688 | 9.557612 |
| H | 7.189553 | 11.513056 | 10.525486 |
| H | 7.246832 | 11.101240 | 8.789887 |
| H | 5.687112 | 11.239236 | 9.617321 |
| C | 4.179233 | 14.048796 | 10.842923 |
| C | 3.411399 | 14.950754 | 9.863534 |
| H | 3.575133 | 16.018277 | 10.051698 |
| H | 2.331706 | 14.764098 | 9.984658 |
| H | 3.662197 | 14.745026 | 8.815360 |
| C | 3.748952 | 12.589812 | 10.606654 |
| H | 3.845865 | 12.279021 | 9.560271 |
| H | 2.686154 | 12.490646 | 10.879047 |
| H | 4.319333 | 11.898439 | 11.237651 |
| C | 3.784677 | 14.383563 | 12.295565 |
| H | 4.347322 | 13.764607 | 13.006728 |
| H | 2.711239 | 14.170725 | 12.424545 |
| H | 3.947185 | 15.433392 | 12.557682 |
| C | 6.609132 | 15.319545 | 15.239170 |
| H | 6.850940 | 15.706644 | 14.245494 |
| P | 5.071008 | 10.063260 | 15.173634 |
| C | 6.189310 | 8.709581 | 15.992264 |
| C | 5.456845 | 7.705085 | 16.895419 |
| H | 5.017868 | 8.179120 | 17.781548 |
| H | 6.182889 | 6.957696 | 17.255362 |
| H | 4.663213 | 7.161493 | 16.367872 |
| C | 7.285918 | 9.435785 | 16.797885 |
| H | 6.906599 | 9.954333 | 17.683051 |
| H | 7.804281 | 10.168099 | 16.165644 |
| H | 8.023587 | 8.690385 | 17.135061 |
| C | 6.921961 | 7.944286 | 14.874983 |
| H | 6.262862 | 7.278503 | 14.306366 |
| H | 7.700016 | 7.314309 | 15.334834 |
| H | 7.414463 | 8.637435 | 14.180585 |
| C | 4.088044 | 9.259818 | 13.705491 |
| C | 5.041101 | 9.194665 | 12.494143 |
| H | 5.817190 | 8.429766 | 12.594039 |
| H | 5.536459 | 10.162476 | 12.339660 |
| H | 4.451781 | 8.955789 | 11.594465 |
| C | 2.944380 | 10.211386 | 13.307156 |
| H | 2.526784 | 9.873266 | 12.345369 |
| H | 3.305650 | 11.237663 | 13.172807 |
| H | 2.124084 | 10.217561 | 14.034104 |
| C | 3.496748 | 7.868665 | 13.984561 |
| H | 4.267880 | 7.107469 | 14.153000 |
| H | 2.914507 | 7.548466 | 13.104735 |
| H | 2.816215 | 7.864410 | 14.845124 |
| C | 3.817730 | 10.734283 | 16.484829 |
| C | 3.284355 | 12.086683 | 15.968205 |
| H | 4.110956 | 12.745908 | 15.676494 |
| H | 2.731555 | 12.574979 | 16.786035 |
| H | 2.600331 | 11.986787 | 15.120193 |
| C | 2.644724 | 9.797631 | 16.815015 |
| H | 2.033435 | 10.264661 | 17.604432 |
| H | 2.972773 | 8.820712 | 17.191466 |
| H | 1.984171 | 9.629593 | 15.955888 |
| C | 4.590972 | 11.048520 | 17.780278 |
| H | 4.915260 | 10.147668 | 18.314451 |
| H | 3.921589 | 11.605285 | 18.455077 |
| H | 5.460798 | 11.686414 | 17.579191 |
| Charge: | 0 |
| Multiplicity: | 1 |