Time stamp: Thu Mar 11 08:55:57 2021
Rhenium (Re) (ICSD 40355) hcp
2128 Rhenium (Re) (ICSD 40355) hcp
(Previous) Pyridinium pentachloro-(pyridine)-rhenium(iv) (AKINUD)
(Back) Elements:
Re 1
(Z = 54)
(Periodic Table)
(Next) Rhenium(iii) tribromide (ReBr3) (ICSD 1707233)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 4.46 2.76 2.76 120.00 90.00 90.00 29.41 21.027 -17.5 calc'd using PM7
PM7: 4.37 2.66 2.66 120.03 90.00 90.00 26.84 23.043 -26.3 calc'd using PM7 (ref: 0.0)
X-Ray PM7
|
Calc'd on: Feb 26 2021 @ 05:03:58 |
Feb 24 2021 @ 16:54:23
ARC file |
Feb 26 2021 @ 08:30:27
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhenium (Re) (ICSD 40355) hcp
h=0 hr=element
Re 0.04893022 +1 0.0068619 +1 -0.0730491 +1
Re -2.02455764 +1 -0.4892431 +1 1.2699683 +1
Re 3.58968192 +1 2.5663823 +1 -0.0708376 +1
Re 1.40641012 +1 1.9143441 +1 1.2884146 +1
Re 7.15990044 +1 5.0956174 +1 -0.0564140 +1
Re 4.81091737 +1 4.3605956 +1 1.2475704 +1
Re -1.27502777 +1 1.9119368 +1 -1.3967058 +1
Re -3.65463449 +1 1.1852943 +1 -0.0529516 +1
Re 2.28655877 +1 4.4657733 +1 -1.3895831 +1
Re 0.21232127 +1 3.9067633 +1 -0.0442248 +1
Re 5.84159876 +1 6.9884919 +1 -1.3915804 +1
Re 3.61861357 +1 6.3456677 +1 -0.0828620 +1
Re -2.59463176 +1 3.8105990 +1 -2.7336267 +1
Re -4.85666892 +1 3.1691055 +1 -1.3849665 +1
Re 0.94835533 +1 6.3571971 +1 -2.7071959 +1
Re -1.42360755 +1 5.5751395 +1 -1.3708978 +1
Re 4.52120645 +1 8.8680785 +1 -2.7186278 +1
Re 2.42379894 +1 8.3255550 +1 -1.4041208 +1
Re 1.40354873 +1 -1.8463177 +1 -1.4065509 +1
Re -0.97769649 +1 -2.5748043 +1 -0.0639775 +1
Re 4.96404290 +1 0.7071254 +1 -1.3998627 +1
Re 2.88973459 +1 0.1483414 +1 -0.0534708 +1
Re 8.52013986 +1 3.2297923 +1 -1.4018044 +1
Re 6.29485875 +1 2.5855212 +1 -0.0924763 +1
Re 0.08165233 +1 0.0528945 +1 -2.7427491 +1
Re -2.17981661 +1 -0.5872913 +1 -1.3930848 +1
Re 3.62710714 +1 2.6000633 +1 -2.7175789 +1
Re 1.25300395 +1 1.8179744 +1 -1.3805623 +1
Re 7.20088024 +1 5.1117419 +1 -2.7266810 +1
Re 5.10209471 +1 4.5687834 +1 -1.4127394 +1
Re -1.29449813 +1 1.8904358 +1 -4.0622942 +1
Re -3.36778185 +1 1.3936788 +1 -2.7199636 +1
Re 2.24566048 +1 4.4493571 +1 -4.0592267 +1
Re 0.06528147 +1 3.7977949 +1 -2.7009714 +1
Re 5.81439028 +1 6.9764560 +1 -4.0451195 +1
Re 3.46773387 +1 6.2414810 +1 -2.7404315 +1
Re 2.76082864 +1 -3.7059410 +1 -2.7519049 +1
Re 0.49902243 +1 -4.3450347 +1 -1.4020759 +1
Re 6.30464648 +1 -1.1587413 +1 -2.7266163 +1
Re 3.93191314 +1 -1.9398774 +1 -1.3897957 +1
Re 9.88057277 +1 1.3551566 +1 -2.7362784 +1
Re 7.78043483 +1 0.8096418 +1 -1.4214654 +1
Re 1.38503113 +1 -1.8669901 +1 -4.0714212 +1
Re -0.68846266 +1 -2.3620511 +1 -2.7283945 +1
Re 4.92298546 +1 0.6914618 +1 -4.0682542 +1
Re 2.74108716 +1 0.0407607 +1 -2.7092337 +1
Re 8.49347611 +1 3.2210938 +1 -4.0549556 +1
Re 6.14644308 +1 2.4855664 +1 -2.7500694 +1
Re 0.05731908 +1 0.0338593 +1 -5.3954181 +1
Re -2.32186967 +1 -0.6932384 +1 -4.0527874 +1
Re 3.61835979 +1 2.5892233 +1 -5.3891040 +1
Re 1.54516851 +1 2.0298666 +1 -4.0443353 +1
Re 7.17631121 +1 5.1126824 +1 -5.3907492 +1
Re 4.95141023 +1 4.4667764 +1 -4.0822291 +1
Tv 10.67299022 +1 7.6074824 +1 -0.0093137 +1
Tv -4.02235057 +1 5.6394301 +1 -3.9798977 +1
Tv 4.01186847 +1 -5.6335043 +1 -4.0076476 +1