Optimisation of BH3 lp1916
Optimisation of BH3
Optimisation using 3-21G
• Method used: RB3LYP
• Basis set used: 3-21G
• Screen shot of a summary table:
• Item table:
Item Value Threshold Converged?
Maximum Force 0.000090 0.000450 YES
RMS Force 0.000059 0.000300 YES
Maximum Displacement 0.000350 0.001800 YES
RMS Displacement 0.000229 0.001200 YES
Predicted change in Energy=-4.546985D-08
Optimization completed.
-- Stationary point found.
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! Optimized Parameters !
! (Angstroms and Degrees) !
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! Name Definition Value Derivative Info. !
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! R1 R(1,2) 1.1945 -DE/DX = -0.0001 !
! R2 R(1,3) 1.1945 -DE/DX = -0.0001 !
! R3 R(1,4) 1.1945 -DE/DX = -0.0001 !
! A1 A(2,1,3) 120.0 -DE/DX = 0.0 !
! A2 A(2,1,4) 120.0 -DE/DX = 0.0 !
! A3 A(3,1,4) 120.0 -DE/DX = 0.0 !
! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 !
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