TEST SET for gas-phase enthalpy (kJ/mol).
|
ID |
SMILES |
Experiment,
kJ/mol |
Calculation
with Topological indices [1] |
Calculation
with CORAL [2] |
|
3 |
CC[Al](CC)CC |
-114,100 |
-96,6 |
-111,890 |
|
7 |
c1ccccc1[As](c2ccccc2)c3ccccc3 |
408,400 |
365,3 |
424,730 |
|
11 |
ClB(Cl)c1ccc(C)cc1 |
-294,400 |
-239,4 |
-308,944 |
|
12 |
CC(CCCCCC)B(C(C)CCCCCC)C(C)CCCCCC |
-507,900 |
-516,5 |
-511,153 |
|
17 |
C1CCCCC1B(C2CCCCC2)C3CCCCC3 |
-397,900 |
-341,9 |
-368,986 |
|
24 |
CCCB(CCC)CCC |
-236,000 |
-224,7 |
-217,842 |
|
27 |
c1ccccc1[Bi](c2ccccc2)c3ccccc3 |
600,600 |
579,0 |
642,325 |
|
29 |
CC(C)C[Ga](CC(C)C)CC(C)C |
-239,500 |
-184,5 |
-215,825 |
|
34 |
CCCC[Ge](CCCC)(CCCC)CCCC |
-310,000 |
-304,8 |
-323,702 |
|
39 |
C[Ge](C)(C)Cl |
-266,100 |
-231,8 |
-249,212 |
|
40 |
C[Ge](C)(C)C |
-107,500 |
-83,5 |
-103,568 |
|
52 |
Br[Hg]C |
-18,600 |
-10,0 |
-14,352 |
|
54 |
CCCC[Hg]CCCC |
-32,400 |
-18,2 |
-12,507 |
|
55 |
O@C([Hg]C(@O)c1ccccc1)c2ccccc2 |
278,000 |
328,7 |
364,599 |
|
59 |
CCC[Hg]Cl |
-88,100 |
-92,7 |
-85,068 |
|
62 |
CC[Hg]I |
14,300 |
29,4 |
14,069 |
|
68 |
CC[Pb](CC)(CC)CC |
109,600 |
45,1 |
43,604 |
|
74 |
c1ccccc1[Pb](c2ccccc2)(c3ccccc3)c4ccccc4 |
674,100 |
665,1 |
674,183 |
|
75 |
CP(C)C |
-94,100 |
-111,2 |
-81,627 |
|
77 |
CCCC[Sb](CCCC)CCCC |
-100,500 |
-133,2 |
-101,334 |
|
79 |
C[Sb](C)C |
32,200 |
32,7 |
65,243 |
|
83 |
CCCC[Se]CCCC |
-131,800 |
-118,0 |
-120,976 |
|
89 |
C[Si](C)(Cl)Cl |
-461,100 |
-476,5 |
-486,451 |
|
105 |
C[Sn](C)(C)C@C |
91,500 |
72,6 |
76,925 |
|
106 |
CC(C)[Sn](C)(C)C |
-43,700 |
-52,0 |
-41,687 |
|
114 |
C[Sn](C)(C)c1ccccc1 |
113,600 |
126,5 |
118,034 |
|
120 |
c1cc(ccc1)[Sn]2(CCCCC2)c3ccccc3 |
289,000 |
229,1 |
224,676 |
|
131 |
c1ccccc1[Te]c2ccccc2 |
306,800 |
342,1 |
322,954 |