Time stamp: Thu Mar 11 08:55:57 2021
Litharge (PbO)
2350 Litharge (PbO)
(Previous) Lead(iv) tetrafluoride (PbF4) (ICSD 16795)
(Back) Elements:
Pb 1
O 1
(Z = 16)
(Periodic Table)
(Next) Plattnerite (PbO2) (Rutile structure)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 3.98 5.02 3.98 90.00 90.00 90.00 79.37 9.340 -54.8 calc'd using PM7
PM7: 3.71 6.46 3.71 90.14 89.98 90.12 89.11 8.318 -71.0 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 3.82 4.73 3.83 90.60 90.92 90.05 69.35 10.689 -87.1 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 00:06:30 |
Feb 24 2021 @ 03:14:53
ARC file |
Feb 25 2021 @ 14:14:01 |
X-Ray data set:
GRADIENTS MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 1SCF
PbO
h=-52.3 hr=CRC05
Pb 0.00000000 +1 0.0000000 +1 0.0000000 +1
O 0.00000000 +1 -1.9880000 +1 -1.1980000 +1
O 1.98800000 +1 0.0000000 +1 -1.1980000 +1
Pb 1.98800000 +1 -1.9880000 +1 -2.3960000 +1
Pb 0.00000000 +1 3.9740000 +1 0.0000000 +1
Pb -3.97500000 +1 0.0000000 +1 0.0000000 +1
Pb -1.98800000 +1 -1.9880000 +1 -2.3960000 +1
Pb 1.98800000 +1 1.9870000 +1 -2.3960000 +1
O 0.00000000 +1 1.9870000 +1 -1.1980000 +1
O -3.97500000 +1 -1.9880000 +1 -1.1980000 +1
O -1.98800000 +1 3.9740000 +1 -1.1980000 +1
O -1.98700000 +1 0.0000000 +1 -1.1980000 +1
O 1.98700000 +1 3.9740000 +1 -1.1980000 +1
Pb -3.97500000 +1 3.9750000 +1 0.0000000 +1
Pb -1.98700000 +1 1.9870000 +1 -2.3960000 +1
O -3.97500000 +1 1.9870000 +1 -1.1980000 +1
Pb 0.00000000 +1 0.0000000 +1 -5.0230000 +1
O 0.00000000 +1 -1.9880000 +1 -6.2210000 +1
O 1.98800000 +1 0.0000000 +1 -6.2210000 +1
Pb 1.98800000 +1 -1.9880000 +1 -7.4190000 +1
Pb 0.00000000 +1 3.9740000 +1 -5.0230000 +1
Pb -3.97500000 +1 0.0000000 +1 -5.0230000 +1
Pb -1.98800000 +1 -1.9880000 +1 -7.4190000 +1
Pb 1.98800000 +1 1.9870000 +1 -7.4190000 +1
O 0.00000000 +1 1.9870000 +1 -6.2210000 +1
O -3.97500000 +1 -1.9880000 +1 -6.2210000 +1
O -1.98800000 +1 3.9740000 +1 -6.2210000 +1
O -1.98700000 +1 0.0000000 +1 -6.2210000 +1
O 1.98700000 +1 3.9740000 +1 -6.2210000 +1
Pb -3.97500000 +1 3.9750000 +1 -5.0230000 +1
Pb -1.98700000 +1 1.9870000 +1 -7.4190000 +1
O -3.97500000 +1 1.9870000 +1 -6.2210000 +1
Tv 0.00000000 +1 -7.9500000 +1 0.0000000 +1
Tv 0.00000000 +1 0.0000000 +1 -10.0460000 +1
Tv 7.95000000 +1 0.0000000 +1 0.0000000 +1
Optimized PM7 data set:
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
PbO (Litharge)
h=-52.3 hr=CRC05
Pb -0.04170388 +1 0.0490459 +1 0.6764827 +1
O -0.03584050 +1 -1.8116459 +1 -0.4519940 +1
O 1.82152142 +1 0.0428993 +1 -0.4519826 +1
Pb 1.82903939 +1 -1.8209618 +1 -1.5725981 +1
Pb -0.04413352 +1 3.7663380 +1 0.6631897 +1
Pb -3.75774444 +1 0.0498618 +1 0.6585486 +1
Pb -1.88779084 +1 -1.8185192 +1 -1.5926853 +1
Pb 1.82733149 +1 1.8974578 +1 -1.5879843 +1
O -0.03429029 +1 1.9021628 +1 -0.4607445 +1
O -3.74733576 +1 -1.8143558 +1 -0.4644467 +1
O -1.89142619 +1 3.7577774 +1 -0.4828425 +1
O -1.89354625 +1 0.0429263 +1 -0.4645365 +1
O 1.81992835 +1 3.7577419 +1 -0.4574076 +1
Pb -3.75457419 +1 3.7632202 +1 0.6443897 +1
Pb -1.88399625 +1 1.8951253 +1 -1.6072579 +1
O -3.74794395 +1 1.9024294 +1 -0.4843234 +1
Pb -0.08922827 +1 0.0862606 +1 -5.7775492 +1
O -0.08220068 +1 -1.7741363 +1 -6.9050846 +1
O 1.77340415 +1 0.0799239 +1 -6.9040972 +1
Pb 1.78054841 +1 -1.7819762 +1 -8.0305111 +1
Pb -0.08852844 +1 3.8024102 +1 -5.7929823 +1
Pb -3.80377018 +1 0.0850715 +1 -5.7977051 +1
Pb -1.93238454 +1 -1.7821977 +1 -8.0472715 +1
Pb 1.78194741 +1 1.9325607 +1 -8.0429245 +1
O -0.08163335 +1 1.9392683 +1 -6.9176215 +1
O -3.79544179 +1 -1.7765152 +1 -6.9259490 +1
O -1.93941550 +1 3.7960632 +1 -6.9346503 +1
O -1.94039231 +1 0.0808838 +1 -6.9214044 +1
O 1.77284027 +1 3.7952685 +1 -6.9192570 +1
Pb -3.80362451 +1 3.8029747 +1 -5.8115064 +1
Pb -1.93215246 +1 1.9337071 +1 -8.0610902 +1
O -3.79522432 +1 1.9401598 +1 -6.9349843 +1
Tv 0.00175176 +1 -7.4301548 +1 0.0311749 +1
Tv 0.03375544 +1 -0.0267384 +1 -12.9167284 +1
Tv 7.42782699 +1 -0.0010031 +1 0.0380278 +1
Optimized PM6_D3H4 data set:
MERS=(2,2,2) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Litharge (PbO) (PM6-D3H4)
h=-52.3 hr=CRC05
Pb -0.22062050 +1 0.2186042 +1 0.1135867 +1
O -0.21460480 +1 -1.8068334 +1 -1.1031142 +1
O 1.72249875 +1 0.1554284 +1 -1.2355536 +1
Pb 1.73459350 +1 -1.8988277 +1 -2.4277266 +1
Pb -0.44594349 +1 3.8466502 +1 0.0539030 +1
Pb -4.24894635 +1 -0.0621184 +1 -0.2296952 +1
Pb -1.92282669 +1 -1.7903574 +1 -2.7463912 +1
Pb 1.88254450 +1 2.1516974 +1 -2.4961816 +1
O -0.21267802 +1 2.0123656 +1 -1.4230760 +1
O -4.01516782 +1 -1.9276561 +1 -1.6650436 +1
O -2.12323676 +1 3.8582063 +1 -1.6082818 +1
O -2.12866502 +1 0.0536990 +1 -1.2865266 +1
O 1.67349085 +1 3.9755539 +1 -0.9937410 +1
Pb -4.07064237 +1 3.9225631 +1 -0.2575303 +1
Pb -2.11874776 +1 1.8417907 +1 -2.8363487 +1
O -4.06091184 +1 1.9089643 +1 -1.5087684 +1
Pb 0.14262070 +1 0.1283853 +1 -4.5721052 +1
O 0.13240309 +1 -1.8756773 +1 -5.8217508 +1
O 2.06971815 +1 0.0774747 +1 -5.9263230 +1
Pb 2.08897797 +1 -1.9505209 +1 -7.1526540 +1
Pb -0.08803889 +1 3.7882489 +1 -4.6705426 +1
Pb -3.87913045 +1 -0.1478254 +1 -4.9319158 +1
Pb -1.55108305 +1 -1.8437952 +1 -7.4780481 +1
Pb 2.24069894 +1 2.0626609 +1 -7.1886682 +1
O 0.13663681 +1 1.9294923 +1 -6.1077065 +1
O -3.66046540 +1 -1.9888522 +1 -6.4046780 +1
O -1.76434097 +1 3.7908720 +1 -6.3564357 +1
O -1.77454921 +1 -0.0246428 +1 -5.9748954 +1
O 2.02345750 +1 3.9126276 +1 -5.7238727 +1
Pb -3.69573414 +1 3.8674658 +1 -4.9996420 +1
Pb -1.74095927 +1 1.7478361 +1 -7.5380604 +1
O -3.70256653 +1 1.8316811 +1 -6.2174550 +1
Tv 0.04934753 +1 -7.6438993 +1 0.1252043 +1
Tv 0.74937601 +1 -0.1417714 +1 -9.4325683 +1
Tv 7.63702477 +1 0.1836575 +1 0.6847919 +1