Accuracy
ni2(cp)2(co)2r
3608 Ni2(Cp)2(CO)2 (Geo)
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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.
SHIFT=80 PULAY UHF PM7
Ni2(Cp)2(CO)2
<Ni-Ni> GR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Ni 2.43300000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.96810590 +1 51.7559138 +1 0.0000000 +0 2 1 0
O 1.14883107 +1 140.9640399 +1 179.6824883 +1 3 2 1
C 2.13858178 +1 144.6619191 +1 -82.0355010 +1 1 2 3
C 1.44150651 +1 70.1662759 +1 -120.8029782 +1 5 1 2
C 1.96419586 +1 51.7416836 +1 179.1954158 +1 1 2 3
C 1.44964131 +1 107.9243835 +1 -60.5502209 +1 6 5 1
C 1.43845279 +1 108.0166951 +1 0.2190987 +1 8 6 5
C 1.44340232 +1 70.2165271 +1 120.4741385 +1 5 1 2
O 1.14887643 +1 140.6118934 +1 -179.8169694 +1 7 1 2
H 1.07595094 +1 130.7674199 +1 -0.1955161 +1 5 1 2
H 1.07566949 +1 125.8636690 +1 -172.7383269 +1 9 8 6
H 1.07515653 +1 125.8426552 +1 128.1225631 +1 6 5 1
H 1.07548553 +1 125.6027479 +1 -172.0807492 +1 8 6 5
C 2.13780197 +1 144.8773649 +1 53.3609272 +1 2 1 3
C 1.43749410 +1 70.4635834 +1 119.7300553 +1 16 2 1
C 1.44881149 +1 108.0419858 +1 60.1986808 +1 17 16 2
C 1.44222749 +1 107.9395162 +1 0.2267944 +1 18 17 16
C 1.44983066 +1 69.9897803 +1 -121.6678117 +1 16 2 1
H 1.07562836 +1 131.1381253 +1 -1.4210525 +1 16 2 1
H 1.07596441 +1 125.7798731 +1 172.9162110 +1 19 18 17
H 1.07555366 +1 125.9186643 +1 -127.1327363 +1 17 16 2
H 1.07507109 +1 125.6043192 +1 171.4520878 +1 18 17 16
H 1.07512921 +1 125.6260498 +1 128.0910263 +1 20 16 2
H 1.07512265 +1 125.7682603 +1 -128.3241286 +1 10 5 1