PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
osmium(ii) tris(ethylenediamine)
7538 Osmium(II) tris(ethylenediamine)
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ΔHf: 317.7 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.
I.P.: 11.0 eV, 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
Osmium(II) tris(ethylenediamine)
I=11.011 IR=PW91D H=317.7 HR=PW91D
Os 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.08044058 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.08115225 +1 80.0108429 +1 0.0000000 +0 1 2 0
N 2.08118466 +1 98.9015584 +1 80.3916411 +1 1 2 3
N 2.08107322 +1 178.5238109 +1 -43.0794988 +1 1 2 4
N 2.07917183 +1 98.9431716 +1 -179.1079936 +1 1 2 3
N 2.08000670 +1 82.2234187 +1 78.6011217 +1 1 2 6
C 1.55187592 +1 114.9509849 +1 11.6891600 +1 3 1 2
C 1.55202439 +1 114.9352719 +1 11.8845631 +1 2 1 3
C 1.55181729 +1 114.8845194 +1 -88.3633004 +1 5 1 6
C 1.55185084 +1 114.9512772 +1 -167.4706120 +1 4 1 2
C 1.55238811 +1 114.9551667 +1 -89.1359051 +1 7 1 2
C 1.55249307 +1 114.8978288 +1 92.5139143 +1 6 1 2
H 1.10937153 +1 108.8532471 +1 88.8672425 +1 8 3 1
H 1.10932242 +1 108.8638910 +1 88.7055055 +1 9 2 1
H 1.10935409 +1 108.8469864 +1 88.4712772 +1 10 5 1
H 1.10934718 +1 108.8600580 +1 88.9743803 +1 11 4 1
H 1.10934997 +1 108.8416569 +1 89.1797378 +1 12 7 1
H 1.10929767 +1 108.8278167 +1 88.5463438 +1 13 6 1
H 1.11353002 +1 110.0016774 +1 116.6025320 +1 13 6 19
H 1.11363446 +1 110.0093602 +1 116.6014266 +1 8 3 14
H 1.11358913 +1 109.9667945 +1 116.5390410 +1 12 7 18
H 1.11361412 +1 109.9890638 +1 116.6078378 +1 9 2 15
H 1.11357743 +1 110.0281869 +1 116.6183675 +1 10 5 16
H 1.11356655 +1 110.0011546 +1 116.5987486 +1 11 4 17
H 1.05347049 +1 116.7212232 +1 123.2159290 +1 2 1 9
H 1.05340619 +1 116.6813766 +1 123.2175856 +1 3 1 8
H 1.05337424 +1 116.7214131 +1 123.1924924 +1 5 1 10
H 1.05339609 +1 116.7110055 +1 123.2609309 +1 4 1 11
H 1.05354371 +1 116.7224591 +1 123.1325380 +1 6 1 13
H 1.05356734 +1 116.7457283 +1 123.2312569 +1 7 1 12
H 1.05165340 +1 112.3018310 +1 116.8317644 +1 2 1 26
H 1.05167186 +1 112.2893911 +1 116.8384993 +1 7 1 31
H 1.05159787 +1 112.2870631 +1 116.8114932 +1 3 1 27
H 1.05157823 +1 112.2433758 +1 116.7898350 +1 4 1 29
H 1.05154519 +1 112.3065841 +1 116.8564931 +1 5 1 28
H 1.05166857 +1 112.3896456 +1 116.9002037 +1 6 1 30