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For the BH4 group , the Zve - ECP ( B ) potential ( 34 ) was used with the standard 6-31G ** basis set ( 35 - 37 ) , from which the basis functions related to the core AOs were excluded . The exponential factors for f AOs ( 20ve - ECP ) ...
For the BH4 group , the Zve - ECP ( B ) potential ( 34 ) was used with the standard 6-31G ** basis set ( 35 - 37 ) , from which the basis functions related to the core AOs were excluded . The exponential factors for f AOs ( 20ve - ECP ) ...
Trang 1300
Only after including the d AO in the basis set , was a stable C2v structure obtained similar to that known in SF4 . This was consistent with the experimental IR [ 13 ] and ' ' F NMR ( 14 ) data which unambiguously suggested a bisphenoid ...
Only after including the d AO in the basis set , was a stable C2v structure obtained similar to that known in SF4 . This was consistent with the experimental IR [ 13 ] and ' ' F NMR ( 14 ) data which unambiguously suggested a bisphenoid ...
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The effect of the basis set extension is only pronounced upon inclusion of the mining the frequencies of vibrations in the harmonic approximation , as well as the character of the stationary polarization p AOs on hydrogen atoms ( Table ...
The effect of the basis set extension is only pronounced upon inclusion of the mining the frequencies of vibrations in the harmonic approximation , as well as the character of the stationary polarization p AOs on hydrogen atoms ( Table ...
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Vol 38 No 7 | 1012 |
Thermal Dehydration of Copper Hydroxophosphate | 1018 |
On the Problem of Chemical Mechanisms of Fluorapatite Dissolution in Acids | 1025 |
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