C hemistry 3 80.37
Fall 2 011
Dr. Jean M. Standard
December 5, 2011
N ame
_ _
Exam 2 100 points
kB = 1.38062 1023 J K1
1 cal = 4.184 J
Physical C onstants a nd C onversion F actors
R = 8.3145 J mol1K1 = 1.986 cal mol1K1
N A = 6 .02217 10 23
1 = 1010 m
1 p
C hemistry 3 80.37
May 2 013
Dr. Jean M. Standard
May 22, 2013
N ame _ _
Computation of Molecular Properties Exam 1 100 points
Please s how y our w ork o n a ny c alculations.
1 . (20 points) Briefly define the following terms and discuss their role in mo
C hemistry 3 80.37
May 2 013
Dr. Jean M. Standard
May 31, 2013
Computation of Molecular Properties Exam 2 Solutions
kB = 1.38062 1023 J K1
1 cal = 4.184 J
Physical C onstants a nd C onversion F actors
R = 8.3145 J mol1K1 = 1.986 cal mol1K1
N A = 6 .02217
C hemistry 3 80.37
May 2 013
Dr. Jean M. Standard
May 31, 2013
N ame
_ _
Computation of Molecular Properties Exam 2 100 points
kB = 1.38062 1023 J K1
1 cal = 4.184 J
Physical C onstants a nd C onversion F actors
R = 8.3145 J mol1K1 = 1.986 cal mol1K1
N A
C hemistry 3 80.37
Dr. Jean M. Standard
Homework Problem Set 2 Solutions
1 . Indicate whether it would be appropriate to carry out a molecular mechanics calculation
using a typical force field (such as MMFF or Amber) to determine the minimized energy
for
C hemistry 3 80.37
Dr. Jean M. Standard
Homework Problem Set 3 Solutions
1 . A conformation search is carried out on a system and four low energy stable conformers
are obtained. Using the MMFF force field, the conformers are found to have the
following e
C hemistry 3 80.37
Dr. Jean M. Standard
Homework Problem Set 4 Solutions
1 . Given b elow a re r esults f rom H artree-Fock c alculations f or t he f ormaldehyde m olecule.
Basis S et
STO-3G
3-21G
6-31G
6-31G*
Energy ( a.u.)
112.35435
113.22182
113.80837
C hemistry 3 80.37
Dr. Jean M. Standard
Homework Problem Set 5 Solutions
1 . Consider a bond involving atoms A and B represented using a harmonic force field of the
form
U=
1
2
(
k s,AB rAB rAB ,eq
)
2
,
where rAB is the instantaneous bond length and rAB
C hemistry 3 80.37
Fall 2 011
Dr. Jean M. Standard
October 10, 2011
Exam 1 Solutions
1 . (20 p oints) B riefly d efine t he f ollowing t erms a nd d iscuss t heir r ole i n m olecular
mechanics a nd/or c onformation s earching.
a . ) Energy m inimization
C hemistry 3 80.37
Fall 2 011
Dr. Jean M. Standard
October 10, 2011
N ame _ _
Exam 1 100 points
Please s how y our w ork o n a ny c alculations.
1 . (20 points) Briefly define the following terms and discuss their role in molecular mechanics and/or
confor
C hemistry 3 80.37
Fall 2 011
Dr. Jean M. Standard
December 5, 2011
Exam 2 Solutions
kB = 1.38062 1023 J K1
1 cal = 4.184 J
Physical C onstants a nd C onversion F actors
R = 8.3145 J mol1K1 = 1.986 cal mol1K1
N A = 6 .02217 10 23
1 = 1010 m
1 ps = 1012 s;
C hemistry 3 80.37
May 2 013
Dr. Jean M. Standard
May 22, 2013
N ame _ _K EY_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
Computation of Molecular Properties Exam 1 SOLUTIONS
1 . (20 p oints) B riefly d efine t he f ollowing t erms a nd d iscuss t heir r ole i n m ol