Time stamp: Thu Mar 11 08:55:57 2021
Sodium perchlorate (NaClO4) (ICSD 1409185)
618 Sodium perchlorate (NaClO4) (ICSD 1409185)
(Previous) Sodium chlorate (NaClO3) (ICSD 1117)
(Back) Elements:
O 4
Cl 1
Na 1
(Z = 4)
(Periodic Table)
(Next) (15-Crown-5)-(perchlorato-O,O')-sodium (KAPDUA)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 7.05 6.53 7.08 90.00 90.00 90.00 325.88 2.496 -102.8 calc'd using PM7
PM7: 6.26 7.30 6.16 89.95 90.25 89.96 281.37 2.890 -126.3 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 8.08 7.00 7.00 70.36 54.67 54.73 263.66 3.085 -202.7 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 04:27:12 |
Feb 24 2021 @ 22:24:36
ARC file |
Feb 28 2021 @ 18:05:42 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium perchlorate (NaClO4) (ICSD 1409185)
h=-91.6 hr=crc
O -0.43490403 +1 -0.7121796 +1 0.9128151 +1
O -2.60678770 +1 0.1051925 +1 2.8915088 +1
O 0.82061920 +1 -2.6590255 +1 1.2568779 +1
O -0.93256896 +1 -1.8298609 +1 3.0270445 +1
O -2.90469888 +1 -3.6088753 +1 -2.5103730 +1
O 1.15148970 +1 -3.4043621 +1 3.5446192 +1
O -4.16946266 +1 -5.8094629 +1 -2.2489978 +1
O 0.32363116 +1 -5.5932017 +1 3.5817694 +1
O 1.72289487 +1 -0.7089574 +1 2.2452138 +1
O -2.85603370 +1 -1.7896512 +1 1.6124020 +1
O 1.65596279 +1 -0.8879877 +1 -0.1094463 +1
O -3.22105804 +1 -1.9682479 +1 3.8354972 +1
O -2.30992575 +1 -5.1425452 +1 -0.9028704 +1
O -0.93520814 +1 -4.0776444 +1 2.2688528 +1
O -1.87538533 +1 -5.6648647 +1 -3.0571089 +1
O -0.87645076 +1 -3.8080323 +1 4.6204046 +1
Cl 0.92933341 +1 -1.2189213 +1 1.1311461 +1
Cl -2.28340522 +1 -1.3207550 +1 2.9000647 +1
Cl -2.93884893 +1 -5.0445210 +1 -2.2463719 +1
Cl -0.07906419 +1 -4.2063976 +1 3.4440470 +1
Na -2.12619485 +1 -1.7243705 +1 -0.6977494 +1
Na 0.74993254 +1 -0.9524835 +1 4.6708894 +1
Na 0.11560268 +1 -4.5946676 +1 -0.0830987 +1
Na -3.08879555 +1 -4.7490155 +1 1.3558491 +1
Tv 3.41859350 +1 -0.1640775 +1 -5.2377114 +1
Tv 6.06885161 +1 1.0150910 +1 3.9232569 +1
Tv -0.64080834 +1 6.1018767 +1 -0.5770934 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Sodium perchlorate (NaClO4) (ICSD 1409185) (PM6-D3H4)
h=-91.6 hr=crc
O 0.04723262 +1 0.4011202 +1 -0.4774433 +1
O -2.82003162 +1 -0.8620761 +1 2.9704648 +1
O 0.66795181 +1 -1.8853159 +1 -0.1813648 +1
O -1.62529828 +1 -2.9278682 +1 2.9219035 +1
O -3.68297248 +1 -3.4823799 +1 -1.6457456 +1
O 0.21313010 +1 -3.2583393 +1 4.4881558 +1
O -2.46835622 +1 -5.5364540 +1 -1.6952044 +1
O 0.82632562 +1 -5.5465379 +1 4.7981691 +1
O 1.04535975 +1 -0.2819606 +1 1.5816494 +1
O -1.16023496 +1 -1.2780584 +1 1.3084897 +1
O 2.32574139 +1 -0.1889684 +1 -0.4331238 +1
O -3.23166485 +1 -2.4694739 +1 1.2192245 +1
O -4.13642659 +1 -5.1390584 +1 -0.0348052 +1
O -0.17461604 +1 -4.8692391 +1 2.7374682 +1
O -2.07718912 +1 -3.9295550 +1 0.0611903 +1
O -1.44894160 +1 -4.9478407 +1 4.7577381 +1
Cl 1.01266233 +1 -0.5189364 +1 0.1535949 +1
Cl -2.25184182 +1 -1.8727148 +1 2.1026361 +1
Cl -3.04907637 +1 -4.5336271 +1 -0.8268172 +1
Cl -0.13691948 +1 -4.6257677 +1 4.1648324 +1
Na -2.07950505 +1 -1.2136588 +1 -1.3272433 +1
Na 0.76196901 +1 -1.2253039 +1 3.6303308 +1
Na 0.11923348 +1 -3.9189968 +1 0.6848723 +1
Na -3.22556874 +1 -5.1893502 +1 2.6074522 +1
Tv 6.65087301 +1 2.5387359 +1 -3.8142105 +1
Tv 6.17853489 +1 1.2508921 +1 3.0460517 +1
Tv 1.79636270 +1 6.6942028 +1 -0.9842887 +1