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Fits in progress, most of them crossed five iterations and obj. function values are converging, parameter values at the last iteration as of now (will update after the runs complete)
completed
Initial values | td+opt+vib | opt | vib freq | td | td+opt | td+opt+vib + child | opt only with child param | |
Frostt99 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | |
a30, angle | 109.5 | 113.0 | 108.9 | 115.9 | 109.9 | 113.1 | 113.0 | 113.1 |
a30, k | 140.0 | 150.0 | 171.1 | 166.9 | 95.4 | 139.7 | 172.2 | 235.9 |
a31, angle | 109.5 | 107.5 | 101.1 | 114.0 | 111.4 | 107.5 | 110.4 | 110.0 |
a31, k | 120.0 | 122.1 | 153.5 | 204.2 | 37.0 | 117.7 | 115.9 | 128.6 |
a30b, angle | 125.0 | 123.5 | 125.7 | |||||
a30b, k | 140.0 | 189.7 | 180.1 | |||||
X2 values | 1.537827e+03 | 6.716631e+02 | 5.480947e+02 | 2.640341e+02 | 9.816973e+02 | 1.391896e+03 | 5.441547e+02 |
*angle in degrees, k in kcal/mol/rad^2
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Initial values | #2 in above table (default option of | |||
penalty_additive 1.0 | penalty_additive 0.0 penalty_multiplicative -1.0 | penalty_additive 0.0 penalty_multiplicative -1.0 use_pvals true | ||
a30, angle | 109.5 | 108.9 | 112.5 | -3.66E-04 |
a30, k | 140.0 | 171.1 | 150.6 | -4.62E-03 |
a31, angle | 109.5 | 101.1 | 105.6 | 4.26E-04 |
a31, k | 120.0 | 153.5 | 123.6 | 7.75E-05 |
X2 values | 6.716631e+02 | 6.675653e+02 | 1.821577e+04 |