596 Argon (Ar) (ICSD 77918)
(Previous) [H9O4(+)][CHB11Cl11(-)]
(Back) Elements:
Ar 1
(Z = 36)
(Periodic Table)
(Next) Potassium (K) (ICSD 44670)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 6.20 3.80 3.80 120.00 90.00 90.00 77.53 1.711 0.7 calc'd using PM7
PM7: 6.75 4.15 4.20 115.20 90.50 90.43 106.34 1.248 -0.6 calc'd using PM7 (ref: 0.0)
PM6: 6.75 4.15 4.20 115.20 90.50 90.43 106.32 1.248 0.1 calc'd using PM6
X-Ray PM7 PM6
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(2,3,3) GNORM=4
Argon (Ar) (ICSD 77918)
H=0 hr=element
Ar -0.02349243 +1 -0.00991558 +1 0.20199848 +1
Ar -3.26667234 +1 -0.95390349 +1 2.16167254 +1
Ar 5.22168456 +1 3.70063224 +1 0.20986837 +1
Ar 1.91413693 +1 2.71488240 +1 2.18885432 +1
Ar -1.98019216 +1 2.74741879 +1 -1.78682359 +1
Ar -5.23686451 +1 1.79653904 +1 0.15850635 +1
Ar 3.26902762 +1 6.45991473 +1 -1.77750007 +1
Ar -0.03744791 +1 5.48510490 +1 0.17031807 +1
Ar -3.94142298 +1 5.52285579 +1 -3.87129157 +1
Ar -7.18505349 +1 4.55090990 +1 -1.87253220 +1
Ar 1.28197127 +1 9.20487215 +1 -3.84263723 +1
Ar -1.99009948 +1 8.23741361 +1 -1.85970435 +1
Ar 1.92647868 +1 -2.77061391 +1 -1.78674589 +1
Ar -1.33658723 +1 -3.76157837 +1 0.17486390 +1
Ar 7.17404561 +1 0.94075635 +1 -1.77791045 +1
Ar 3.89037165 +1 -0.07663831 +1 0.20187811 +1
Ar -0.03045053 +1 -0.01671361 +1 -3.81924826 +1
Ar -3.32778567 +1 -1.01411288 +1 -1.88851071 +1
Ar 5.22450014 +1 3.70033606 +1 -3.81150253 +1
Ar 1.92716501 +1 2.70293678 +1 -1.88076496 +1
Ar -1.99365716 +1 2.76286149 +1 -5.90189132 +1
Ar -5.27733111 +1 1.74546684 +1 -3.92210276 +1
Ar 3.23330170 +1 6.44780156 +1 -5.87487712 +1
Ar -0.02976418 +1 5.45683710 +1 -3.91326731 +1
Ar 3.88681398 +1 -5.55119042 +1 -3.84030887 +1
Ar 0.61474323 +1 -6.51864896 +1 -1.85737600 +1
Ar 9.08176797 +1 -1.86468672 +1 -3.82748102 +1
Ar 5.83813746 +1 -2.83663262 +1 -1.82872166 +1
Ar 1.93416239 +1 -2.79888173 +1 -5.87033130 +1
Ar -1.37231313 +1 -3.77369155 +1 -3.92251316 +1
Ar 7.13357900 +1 0.88968414 +1 -5.85851957 +1
Ar 3.87690666 +1 -0.06119560 +1 -3.91318964 +1
Ar -0.01742245 +1 -0.02865923 +1 -7.88886755 +1
Ar -3.32497009 +1 -1.01440905 +1 -5.90988162 +1
Ar 5.16338682 +1 3.64012667 +1 -7.86168576 +1
Ar 1.92020693 +1 2.69613877 +1 -5.90201170 +1
Tv 11.02191151 +1 7.79458428 +1 0.03848587 +1
Tv -6.12435418 +1 8.53292730 +1 -6.67156152 +1
Tv 6.06668357 +1 -8.73724482 +1 -6.74383767 +1
Optimized PM6 data set:
PM6 MERS=(2,3,3) GNORM=4
Argon (Ar) (ICSD 77918)
Ar -0.02339998 +1 -0.00992433 +1 0.20157093 +1
Ar -3.26646578 +1 -0.95381237 +1 2.16114410 +1
Ar 5.22143993 +1 3.70040398 +1 0.20942088 +1
Ar 1.91401150 +1 2.71478445 +1 2.18833984 +1
Ar -1.98000508 +1 2.74730122 +1 -1.78706321 +1
Ar -5.23654932 +1 1.79653571 +1 0.15821896 +1
Ar 3.26887411 +1 6.45955348 +1 -1.77774961 +1
Ar -0.03749433 +1 5.48488655 +1 0.17007071 +1
Ar -3.94113014 +1 5.52263071 +1 -3.87129688 +1
Ar -7.18464607 +1 4.55077397 +1 -1.87259267 +1
Ar 1.28191937 +1 9.20439669 +1 -3.84263586 +1
Ar -1.99005228 +1 8.23708217 +1 -1.85970724 +1
Ar 1.92647570 +1 -2.77047441 +1 -1.78695628 +1
Ar -1.33645246 +1 -3.76126522 +1 0.17458706 +1
Ar 7.17371677 +1 0.94068085 +1 -1.77810991 +1
Ar 3.89017820 +1 -0.07656590 +1 0.20161033 +1
Ar -0.03036504 +1 -0.01668245 +1 -3.81921869 +1
Ar -3.32755166 +1 -1.01391253 +1 -1.88853714 +1
Ar 5.22426615 +1 3.70013570 +1 -3.81147608 +1
Ar 1.92707953 +1 2.70290563 +1 -1.88079451 +1
Ar -1.99346373 +1 2.76278907 +1 -5.90162356 +1
Ar -5.27700228 +1 1.74554234 +1 -3.92190332 +1
Ar 3.23316698 +1 6.44748844 +1 -5.87460028 +1
Ar -0.02976121 +1 5.45669759 +1 -3.91305695 +1
Ar 3.88676676 +1 -5.55085899 +1 -3.84030598 +1
Ar 0.61479510 +1 -6.51817351 +1 -1.85737736 +1
Ar 9.08136056 +1 -1.86455078 +1 -3.82742056 +1
Ar 5.83784462 +1 -2.83640751 +1 -1.82871635 +1
Ar 1.93420880 +1 -2.79866337 +1 -5.87008395 +1
Ar -1.37215963 +1 -3.77333031 +1 -3.92226362 +1
Ar 7.13326382 +1 0.88968747 +1 -5.85823217 +1
Ar 3.87671957 +1 -0.06107804 +1 -3.91295001 +1
Ar -0.01729700 +1 -0.02856126 +1 -7.88835305 +1
Ar -3.32472543 +1 -1.01418080 +1 -5.90943410 +1
Ar 5.16318027 +1 3.64003555 +1 -7.86115732 +1
Ar 1.92011446 +1 2.69614751 +1 -5.90158415 +1
Tv 11.02156391 +1 7.79438857 +1 0.03844386 +1
Tv -6.12409572 +1 8.53245986 +1 -6.67117931 +1
Tv 6.06636532 +1 -8.73693354 +1 -6.74318062 +1