Atomic coordinates [Å]
(optimized)
| 138 |
|
|
|
| /CeBn CeBn-geopt |
|
|
|
| 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 |