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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 | run status | complete | complete | complete | complete | complete | complete 180.1 |
*angle in degrees, k in kcal/mol/rad^2
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