Time stamp: Thu Mar 11 08:55:57 2021 Rubidium formate (RbHCO2) (ICSD 172203)

1272 Rubidium formate (RbHCO2) (ICSD 172203)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     7.35   9.18   4.62  90.00  90.00  90.00    311.72  2.780         -150.7 calc'd using PM7
                                       PM7:     9.09   8.47   4.62  90.52  89.56  87.41    355.15  2.440         -176.3 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     9.34  10.17   5.11  91.27  90.82  93.06    484.61  1.788         -139.4 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 04:46:41 Feb 24 2021 @ 17:43:52 ARC file Feb 27 2021 @ 04:43:42 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Rubidium formate (RbHCO2) (ICSD 172203)

 Rb     0.04948460 +1    0.2120568 +1   -0.3434539 +1
 Rb    -6.21870797 +1    1.2706230 +1   -2.2709921 +1
 Rb    -3.27300725 +1   -2.2001568 +1   -2.3097399 +1
 Rb    -2.67610606 +1    3.8420004 +1   -0.5986650 +1
  C     1.01270398 +1   -1.9013517 +1    2.3992683 +1
  C    -3.56063452 +1    0.3617772 +1    0.0118101 +1
  C    -2.34124659 +1   -4.3311037 +1    0.5116410 +1
  C    -6.92226712 +1   -2.0839293 +1   -1.8665903 +1
  H     0.91515792 +1   -2.0333198 +1    3.5276380 +1
  H    -4.43836424 +1   -0.3561942 +1    0.1179813 +1
  H    -1.43969323 +1   -3.6401969 +1    0.4313178 +1
  H    -6.80214552 +1   -1.9642901 +1   -2.9930503 +1
  O    -0.00012080 +1   -2.1107759 +1    1.7116824 +1
  O    -2.85219271 +1    0.5555362 +1    1.0148250 +1
  O    -3.06556215 +1   -4.4493918 +1   -0.4916741 +1
  O    -5.94621786 +1   -1.7977266 +1   -1.1522906 +1
  O     2.12001866 +1   -1.5599202 +1    1.9564809 +1
  O    -3.38267622 +1    0.8907863 +1   -1.0980543 +1
  O    -2.52751820 +1   -4.9098457 +1    1.5943752 +1
  O    -8.01908896 +1   -2.4888592 +1   -1.4467866 +1
 Rb     2.71561775 +1    2.2343992 +1   -3.5208347 +1
 Rb    -3.52496898 +1    3.2584001 +1   -5.4490644 +1
 Rb    -0.57034764 +1   -0.2164446 +1   -5.4835418 +1
 Rb    -0.00508041 +1    5.8641621 +1   -3.7708017 +1
  C     3.70980569 +1    0.1037317 +1   -0.7864201 +1
  C    -0.87604915 +1    2.3536715 +1   -3.1766759 +1
  C     0.34313677 +1   -2.3451884 +1   -2.6655742 +1
  C    -4.22739316 +1   -0.0872320 +1   -5.0553516 +1
  H     3.58061299 +1   -0.0004729 +1    0.3408303 +1
  H    -1.77664222 +1    1.6620182 +1   -3.0965402 +1
  H     1.20873541 +1   -1.6134429 +1   -2.7731409 +1
  H    -4.13219844 +1    0.0487062 +1   -6.1834561 +1
  O     2.73519153 +1   -0.1790258 +1   -1.5032847 +1
  O    -0.14215602 +1    2.4597631 +1   -2.1791530 +1
  O    -0.38497564 +1   -2.5241615 +1   -3.6567274 +1
  O    -3.21967146 +1    0.1449481 +1   -4.3665678 +1
  O     4.81393994 +1    0.4909251 +1   -1.2024265 +1
  O    -0.70093987 +1    2.9445582 +1   -4.2544890 +1
  O     0.19832292 +1   -2.9053451 +1   -1.5663929 +1
  O    -5.32704154 +1   -0.4537810 +1   -4.6134182 +1
 Tv     5.67758991 +1   -7.0988092 +1    0.2189976 +1 
 Tv     4.64137038 +1    3.4127603 +1    6.2034598 +1 
 Tv     5.37830203 +1    4.0143048 +1   -6.3474346 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,2) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Rubidium formate (RbHCO2) (ICSD 172203) (PM6-D3H4)

 Rb     0.21016102 +1    0.2247242 +1   -0.0094239 +1
 Rb    -5.76678965 +1    1.8014555 +1   -2.8517312 +1
 Rb    -3.45006158 +1   -2.2553200 +1   -2.6287682 +1
 Rb    -2.31767352 +1    4.1328936 +1    0.1159737 +1
  C     1.57545761 +1   -1.4912849 +1    3.2674125 +1
  C    -3.71278556 +1    0.4577638 +1   -0.1063075 +1
  C    -2.61061026 +1   -4.4366277 +1    0.1762860 +1
  C    -6.94422863 +1   -1.7468533 +1   -2.0330972 +1
  H     1.62616201 +1   -1.2589523 +1    4.3486583 +1
  H    -4.64542877 +1   -0.1217917 +1   -0.2500237 +1
  H    -1.71218105 +1   -3.9315532 +1   -0.2295298 +1
  H    -6.72070328 +1   -1.5028526 +1   -3.0900783 +1
  O     0.76148613 +1   -2.3663981 +1    2.8780424 +1
  O    -3.35916073 +1    0.7582970 +1    1.0602072 +1
  O    -3.44773491 +1   -4.9297220 +1   -0.6396691 +1
  O    -6.36555454 +1   -1.0771118 +1   -1.1240446 +1
  O     2.33635345 +1   -0.8694807 +1    2.4676680 +1
  O    -3.03997926 +1    0.7953511 +1   -1.1283682 +1
  O    -2.76066225 +1   -4.5048916 +1    1.4209547 +1
  O    -7.75806623 +1   -2.6676501 +1   -1.7820909 +1
 Rb     3.30375002 +1    1.8887922 +1   -3.9026419 +1
 Rb    -2.78055719 +1    3.5093117 +1   -6.3826494 +1
 Rb    -0.56914237 +1   -0.6064733 +1   -6.3658987 +1
 Rb     0.90367268 +1    5.9047398 +1   -3.7732271 +1
  C     3.72126743 +1   -0.3714717 +1   -0.5683202 +1
  C    -0.59744388 +1    2.3613612 +1   -2.7875219 +1
  C     0.44001539 +1   -2.5303424 +1   -2.4963614 +1
  C    -4.85684821 +1   -0.5365679 +1   -5.8863444 +1
  H     3.44169509 +1   -0.5846175 +1    0.4817264 +1
  H    -1.53790437 +1    1.9072407 +1   -2.4189759 +1
  H     1.37021188 +1   -1.9448757 +1   -2.3570302 +1
  H    -4.95462670 +1   -0.7213343 +1   -6.9732866 +1
  O     3.04437342 +1   -0.9132472 +1   -1.4947521 +1
  O     0.12987070 +1    2.9998266 +1   -1.9673091 +1
  O     0.10903226 +1   -2.8761176 +1   -3.6564507 +1
  O    -3.97116792 +1    0.2610317 +1   -5.4879389 +1
  O     4.69217783 +1    0.3891675 +1   -0.7973651 +1
  O    -0.29662507 +1    2.2318102 +1   -3.9997038 +1
  O    -0.25313165 +1   -2.8305548 +1   -1.4758072 +1
  O    -5.63965629 +1   -1.1360385 +1   -5.0900226 +1
 Tv     4.72333213 +1   -8.0513207 +1    0.1108454 +1 
 Tv     6.03367789 +1    4.2656142 +1    6.9862272 +1 
 Tv     5.89830814 +1    3.5249529 +1   -7.5763753 +1