1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
|
Baker TS test suite, from:
Jon Baker, Fora Chan
"The Location of Transition States: A Comparison of Cartesian, Z-Matrix, and Natural Internal Coordinates"
J. Comput. Chem. 17:7 (1996) 888-904
doi:10.1002/(SICI)1096-987X(199605)17:7<888::AID-JCC12>3.0.CO;2-7
01: HCN <-> HNC
02: HCCH <-> CCH2
03: H2CO <-> H2 + CO
04: CH3O <-> CH2OH
05: ring opening cyclopropyl
06: ring opening bicyclo[1.1.0]butane TS 1
07: ring opening bicyclo[1.1.0]butane TS 2
08: 1,2-migration beta-(formyloxy)ethyl
09: butadiene + ethylene <-> cyclohexene
10: s-tetrazine <-> 2HCN + N2
11: trans-butadiene <-> cis-butadiene
12: CH3CH3 <-> CH2CH2 + H2
13: CH3CH2F <-> CH2CH2 + HF
14: vinyl alcohol <-> acetaldehyde
15: HCOCl <-> HCl + CO
16: H2O + PO3- <-> H2PO4-
17: CH2CHCH2-O-CHCH2 <-> CH2CHCH2CH2CHO
18: SiH2 + CH3CH3 <-> SiH3CH2CH3
19: HNCCS <-> HNC + CS
20: HCONH3+ <-> NH4+ + CO
21: rotational TS in acrolein
22: HCONHOH <-> HCOHNOH
23: HNC + H2 <-> H2CNH
24: H2CNH <-> HCNH2
25: HCNH2 <-> HCN + H2
|
