計算機在化學化工中的應用考試題庫

1、.計算機在化學化工中的應用第二次大作業(yè)姓名學號班級系別 Calculation startedPi System: 20 19 18 17 21 22Pi System: 12 11 10 9 13 14Pi System: 4 3 2 1 5 6Warning: Some parameters are guessed (Quality = 1). Iteration 1: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 0.73

2、20 Bend: 1.1632 Stretch-Bend: -0.0191 Torsion: -21.1600 Non-1,4 VDW: -1.9940 1,4 VDW: 13.0531 Dipole/Dipole: 0.1517 Total: -8.0732 Calculation completedCalculation startedPi System: 20 19 18 17 21 22Pi System: 12 11 10 9 13 14Pi System: 4 3 2 1 5 6Warning: Some parameters are guessed (Quality = 1).

3、Iteration 1: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 0.7323 Bend: 1.1640 Stretch-Bend: -0.0192 Torsion: -21.1600 Non-1,4 VDW: -1.9949 1,4 VDW: 13.0528 Dipole/Dipole: 0.1517 Total: -8.0734 Calculation completedCalculation startedPi Sy

4、stem: 20 19 18 17 21 22Pi System: 12 11 10 9 13 14Pi System: 4 3 2 1 5 6Warning: Some parameters are guessed (Quality = 1). Iteration 1: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Stretch: 0.7332 Bend: 1.1650 Stretch-Bend: -0.0190 Torsion: -21.1600 Non-1,4 VDW: -1.9961 1,4 VDW: 13.0517 Dipole/Dipole: 0.1517 Total: -8.0735 Calculation completed有能量最小原則可是三種同分異構體穩(wěn)定性： C(1)-C(2) Length:1.5235 O