PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sr(ii)n8(2plus) (taqnaa)
4495 Sr(II)N8(2+) (TAQNAA)
(Previous)
(Back)
(Next)
ΔHf: 165.6 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
CHARGE=2 PM7
Sr(II)N8(2+) (TAQNAA)
H=165.6 HR=PW91D
N 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Sr 2.79151297 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.81826004 +1 67.2106733 +1 0.0000000 +0 2 1 0
C 1.48778951 +1 105.5103602 +1 -16.8238822 +1 3 2 1
C 1.48797620 +1 105.7235516 +1 -18.4541819 +1 1 2 3
H 1.01353265 +1 109.6311242 +1 119.1401558 +1 3 2 4
H 1.01393268 +1 113.6414002 +1 119.6074994 +1 3 2 6
H 1.11589694 +1 112.2400673 +1 173.4416378 +1 4 3 2
H 1.11189148 +1 108.4570658 +1 117.0264260 +1 4 3 8
H 1.11258478 +1 108.2443712 +1 -67.5051803 +1 5 1 2
H 1.11571870 +1 112.2350723 +1 -116.8866755 +1 5 1 10
H 1.01384483 +1 114.1147409 +1 -121.5203847 +1 1 2 5
H 1.01402772 +1 109.0016299 +1 -119.4789431 +1 1 2 12
N 2.80076285 +1 76.6402274 +1 -135.9010601 +1 2 1 3
C 1.48795488 +1 105.7919016 +1 87.0469282 +1 14 2 1
C 1.54192879 +1 110.1086949 +1 51.6810217 +1 15 14 2
N 1.48817169 +1 110.1662834 +1 -77.6134438 +1 16 15 14
N 2.80037104 +1 143.1480728 +1 146.5288911 +1 2 1 14
C 1.48784300 +1 105.8025485 +1 160.5043840 +1 18 2 1
C 1.54183752 +1 110.0998130 +1 51.6467079 +1 19 18 2
N 1.48823483 +1 110.1636055 +1 -77.7731816 +1 20 19 18
N 2.79875909 +1 80.8250097 +1 134.2561784 +1 2 1 18
C 1.48808900 +1 105.7012788 +1 -111.1267376 +1 22 2 1
C 1.54186584 +1 110.1222812 +1 51.8741232 +1 23 22 2
N 1.48816629 +1 110.1236588 +1 -77.6855079 +1 24 23 22
H 1.01384440 +1 110.3648252 +1 177.2466377 +1 25 24 23
H 1.01407017 +1 110.6545312 +1 118.2294248 +1 25 24 26
H 1.11242771 +1 110.6440931 +1 119.6413484 +1 24 23 25
H 1.11562598 +1 109.2623699 +1 116.6410088 +1 24 23 28
H 1.11603501 +1 112.2157931 +1 121.8654476 +1 23 22 24
H 1.11200523 +1 108.4756523 +1 117.0248842 +1 23 22 30
H 1.01392867 +1 109.4951047 +1 119.0749648 +1 22 2 23
H 1.01408570 +1 113.7220479 +1 119.5563735 +1 22 2 32
H 1.01383753 +1 110.3469921 +1 177.7861779 +1 21 20 19
H 1.01405004 +1 110.6464303 +1 118.1922030 +1 21 20 34
H 1.11244688 +1 110.6453642 +1 119.6174605 +1 20 19 21
H 1.11561456 +1 109.2560823 +1 116.6553041 +1 20 19 36
H 1.11606524 +1 112.2226426 +1 121.8654010 +1 19 18 20
H 1.11200694 +1 108.4771585 +1 117.0209116 +1 19 18 38
H 1.01368248 +1 109.2959306 +1 119.0898458 +1 18 2 19
H 1.01397691 +1 113.6779228 +1 119.4400675 +1 18 2 40
H 1.01386178 +1 110.3603751 +1 177.6909060 +1 17 16 15
H 1.01402662 +1 110.6602481 +1 118.2116702 +1 17 16 42
H 1.11246890 +1 110.6236635 +1 119.6133176 +1 16 15 17
H 1.11562577 +1 109.2517605 +1 116.6425826 +1 16 15 44
H 1.11604018 +1 112.2174047 +1 121.8358054 +1 15 14 16
H 1.11192775 +1 108.4871267 +1 117.0218202 +1 15 14 46
H 1.01377302 +1 109.3094806 +1 119.0632343 +1 14 2 15
H 1.01415069 +1 113.7864662 +1 119.4680743 +1 14 2 48