MP2 Total Energies in Hartrees for each reaction system:

 

 

Geometry point

II

TiH2 + SiCl3H + C2H4

III

TiCl2+ SiCl3H + C2H4

IV

TiCp2+ SiCl3H + C2H4

a

-58.582174

-87.281162

-443.436587

b

-78.317282

-78.317282

-78.317282

c

-49.032702

-49.032702

-49.032702

d'

-107.631227

-136.331341

d

-137.002133

-165.694824

-521.829078

e

-186.043342

-214.737267

-570.884121

f

g

h

-214.729192

i

-186.051765

-214.737830

j

k

-186.055543

-214.744744

-570.901434

l

-186.005280

-214.705339

-570.853483

m

n

-186.017059

-214.711832

-570.868503

o

-127.416311

-127.416311

-127.416311

MP2 zero point energy (ZPE) corrections (in Hartrees):

 

 

Geometry point

II

TiH2 + SiCl3H + C2H4

III

TiCl2+ SiCl3H + C2H4

IV

TiCp2+ SiCl3H + C2H4

a

0.007098

0.002153

b

0.052344

0.052344

0.052344

c

0.014483

0.014483

0.014483

d'

0.024627

0.017300

d

0.063675

0.055931

e

0.079623

0.071703

f

g

h

0.073700

i

0.082053

0.073437

j

k

0.078838

0.070207

l

0.079660

0.072182

0.242016

m

n

0.084093

0.077192

o

0.073828

0.073828

0.073828