Frustrated Lewis Pairs Database

FLPDB is an open-access database contains:

1. The DFT optimized structures of intramolecular FLPs experimentally reported in 2006-2023;

2. DFT calculated structural and electronic parameters of FLPs;

3. Binding energies (unit: kcal/mol) of small molecules. (ΔE is listed in the table, ΔH and ΔG are listed in detailed page). DFT calculations are carried out using Gaussian16 with M06-2X functional and def2TZVP basis set. * represent def2SVP basis set is used.

	FLP ID	DOI	H₂	CO₂	H₂O	H₂CO	HCOOH	CH₃OH
1	0BP06011	10.1126/science.1134230	-5.3	-4.9	-17.9	-14.0	-12.5	-19.1
2	0BP07011	10.1039/B710475H	-5.2	-5.6	-16.6	-33.5	-27.3	-16.6
3	0BP07021	10.1002/anie.200701215	41.0	-8.5	-8.2	-5.4	-10.2	-8.2
4	0BP07022	10.1002/anie.200701215	53.2	11.9	-8.4	-6.1	-14.0	-7.8
5	0BP07023	10.1002/anie.200701215	47.0	11.0	-10.0	-31.0	-14.4	-6.4
6	0BP08011	10.1021/ja805493y	-34.3	-12.7	-38.9	-3.3	-39.4	-7.7
7	0BP08012	10.1021/ja805493y	-35.0	-14.4	-41.7	-1.3	-42.3	-12.5
8	0BP09011	10.1039/B815832K	4.1	6.9	-7.1	-23.8	-3.1	-3.9
9	0BP09012	10.1039/B815832K	-7.9	-3.5	-28.4	-5.2	-27.5	-22.0
10	0BP09013	10.1039/B815832K	-13.6	-4.6	-26.3	-35.4	-33.6	-23.0
11	0BP09014	10.1039/B815832K	-6.1	-4.1	-21.3	-28.0	-26.6	-12.1
12	0BP09021	10.1002/ejic.200900311	-40.6	-19.9	-49.5	-18.1	-42.9	-23.2
13	0BP11011	10.1002/anie.201104971	0.3	-9.4	-24.3	-45.1	-27.3	-23.2
14	0BP11012	10.1002/anie.201104971	1.8	-8.9	-23.6	-44.4	-26.9	-29.0
15	0BP12011	10.1021/ja302652a	-4.8	-9.7	-21.5	5.7	-15.4	-13.5
16	0BP12021	10.1039/C2DT30536D	1.3	-4.2	-6.9	-4.6	-14.5	-7.5
17	0BP13011	10.1002/anie.201208750	-17.6	-18.6	-31.7	-44.8	-40.4	-29.3
18	0BP13021	10.1039/C3SC00082F	-0.9	0.9	-8.2	-4.6	-10.1	-8.8
19	0BP13022	10.1039/C3SC00082F	1.8	-3.6	-6.9	-32.1	-7.7	-9.6
20	0BP13031	10.1021/ic4003466	11.3	12.1	6.2	-4.2	6.9	10.8
21	0BP13032	10.1021/ic4003466	25.2	13.7	6.2	-5.3	7.1	10.4
22	0BP13033	10.1021/ic4003466	30.0	26.2	17.5	-3.8	-10.1	13.7
23	0BP13041	10.1021/om4002846	20.2	13.4	7.6	16.5	16.1	15.5
24	0BP13051	10.1021/ic401406k	11.6	11.0	1.9	-14.9	8.4	4.8
25	0BP13061	10.1016/j.jorganchem.2013.06.005	-2.3	-4.1	-6.0	-3.8	-19.7	-20.7
26	0BP13071	10.1039/C2DT32806B	-2.6	-5.0	-18.3	-34.4	-13.8	-15.0
27	0BP13072	10.1039/C2DT32806B	12.5	-0.6	-13.1	-28.0	-9.5	-17.5
28	0BP14011	10.1021/ja5047846	18.0	4.9	-8.0	-6.3	-11.1	-10.0
29	0BP14021	10.1002/zaac.201300421	-19.4	-16.4	-19.7	-43.3	-19.8	-19.6
30	0BP14022	10.1002/zaac.201300421	-9.9	-3.4	-21.2	-30.3	-2.1	-11.5
31	0BP14023	10.1002/zaac.201300421	1.7	3.5	-10.0	33.5	-12.8	-9.6
32	0BP14024	10.1002/zaac.201300421	0.2	-2.4	-0.9	-34.5	-15.8	-11.3
33	0BP15011	10.1039/C4SC01711K	-8.8	-13.3	-17.6	-12.4	-35.5	-21.6
34	0BP15021	10.1021/jacs.5b08614	-4.1	-1.1	-19.0	-19.5	-17.0	-20.9
35	0BP15022	10.1021/jacs.5b08614	-9.0	4.2	-26.9	-26.8	-27.9	-23.7
36	0BP15023	10.1021/jacs.5b08614	-7.4	-4.1	-22.1	-8.5	-11.2	-22.3
37	0BP15031	10.1002/chem.201502493	-9.7	-10.3	-24.9	-37.7	-21.0	-19.2
38	0BP15032	10.1002/chem.201502493	-10.7	-5.5	-17.6	-29.0	-28.5	-19.2
39	0BP15041	10.1021/acscatal.5b00189	21.5	3.9	-8.9	-6.4	-14.7	-7.8
40	0BP15042	10.1021/acscatal.5b00189	29.5	-6.0	-9.1	-6.4	-15.7	-8.3
41	0BP15043	10.1021/acscatal.5b00189	27.6	-4.0	-8.7	-5.0	-16.2	-10.2
42	0BP15044	10.1021/acscatal.5b00189	16.7	-0.6	-8.0	-7.4	-16.8	-10.0
43	0BP15045	10.1021/acscatal.5b00189	17.8	-6.1	-7.4	-7.1	-17.0	-11.5
44	0BP15046	10.1021/acscatal.5b00189	21.7	1.1	-3.2	-7.3	-16.3	-7.9
45	0BP16011	10.1002/chem.201603954	-21.0	-14.4	-34.0	-44.7	-37.8	-22.2
46	0BP16021	10.1002/chem.201505200	3.5	7.9	-9.4	-19.7	-4.3	-9.2
47	0BP16022	10.1002/chem.201505200	0.7	10.4	-15.0	5.7	-23.5	-8.9
48	0BP16023	10.1002/chem.201505200	0.2	11.7	-14.7	-22.8	-9.1	-12.0
49	0BP16031	10.1039/C6DT03490J	19.8	16.6	0.7	18.1	-5.5	-1.4
50	0BP16032	10.1039/C6DT03490J	14.8	13.0	-3.1	-18.6	-13.3	-0.8
51	0BP16041	10.1002/anie.201510994	-13.6	-13.7	-23.7	-37.3	-24.7	-24.7
52	0BP16042	10.1002/anie.201510994	-13.3	-13.4	-18.6	-38.8	-30.7	-20.5
53	0BP16051	10.1021/acs.organomet.5b00886	-6.8	0.3	-14.2	-38.3	-9.3	-14.3
54	0BP16061	10.1002/chem.201504791	-16.1	-23.3	-13.4	-6.9	-14.7	-18.2
55	0BP16071	10.1021/jacs.6b04046	7.7	13.8	-9.9	-20.1	-19.5	-7.9
56	0BP16072	10.1021/jacs.6b04046	2.9	5.8	-14.2	-28.4	-20.2	-9.2
57	0BP16073	10.1021/jacs.6b04046	22.0	18.6	0.6	8.0	-5.8	2.0
58	0BP17011	10.1021/acs.organomet.7b00819	-16.8	-0.7	-8.9	-3.4	-16.2	-12.4
59	0BP17021	10.1039/C7CC02214J	-8.8	-21.7	-17.6	-38.6	-30.8	-16.3
60	0BP17031	10.1039/C7DT02315D	-2.9	-7.0	-15.2	-9.8	-11.5	-16.4
61	0BP17041	10.1515/znb-2017-0133	3.1	-5.3	-5.6	-25.6	-13.8	-8.7
62	0BP18011	10.1039/C8RA05108A	-15.3	-10.4	-32.5	-6.2	-37.8	-16.7
63	0BP18021	10.1002/zaac.201800160	10.1	8.2	-10.7	-20.7	-8.0	-6.1
64	0BP18031	10.1039/C8CC03369B	-10.3	-5.2	-23.5	-10.2	-32.5	-23.6
65	0BP19011	10.1002/anie.201906798	-6.3	-7.2	-15.8	-38.7	-16.6	-22.3
66	0BP19021	10.1002/cphc.201900006	-9.5	-11.4	-13.3	-8.7	-37.3	-15.3
67	0BP19031	10.1002/chem.201902710	-1.8	-16.6	-8.6	-6.3	-15.9	-11.7
68	0BP19041	10.1039/C9DT00228F	0.3	2.0	-21.8	-14.4	-15.2	-8.3
69	0BP19051	10.1002/cphc.201900406	-11.6	-11.3	-19.4	-38.1	-12.1	-19.5
70	0BP19052	10.1002/cphc.201900406	-6.6	-8.6	-19.8	-35.8	-24.6	-17.0
71	0BP20011	10.1021/acs.inorgchem.0c00435	-20.1	-28.5	-8.4	-2.5	-37.0	-2.8
72	0BP20031	10.1002/chem.201904919	1.7	-0.6	-4.7	-6.3	-11.6	-6.2
73	0BP20041	10.1021/acs.jpca.0c02799	-18.2	-8.1	-18.1	-35.0	-10.6	-9.8
74	0BP20051	10.1039/D0CC01255F	-7.1	-7.9	-3.8	-36.7	-27.8	-15.3
75	0BP20061	10.1002/anie.202014562	-18.8	-14.1	-18.2	-7.6	-38.2	-20.1
76	0BN03011	10.1016/S0022-328X(03)00384-X	-3.8	3.9	-23.7	-25.9	-22.3	-24.0
77	0BN08011	10.1021/ja806627s	-23.5	-7.3	-40.9	-10.2	-48.8	-39.6
78	0BN09011	10.1002/ejic.200900311	-7.8	-16.4	-24.7	-36.4	-15.0	-19.4
79	0BN10011	10.1039/C0CC03474F	-23.7	-28.9	-39.6	-51.2	-43.5	-38.6
80	0BN10021	10.1021/ic902039g	-14.1	-19.3	-36.9	-43.5	-30.3	-33.9
81	0BN11011	10.1039/C1SC00124H	-5.2	3.9	-24.3	-27.9	-6.7	-23.0
82	0BN11012	10.1039/C1SC00124H	-4.7	-2.5	-25.3	-29.7	3.0	-21.0
83	0BN11013	10.1039/C1SC00124H	-3.3	5.3	-19.6	-24.1	-16.8	-19.4
84	0BN11014	10.1039/C1SC00124H	-14.9	-7.4	-33.3	0.3	-34.1	-34.4
85	0BN11015	10.1039/C1SC00124H	-9.8	-6.6	-27.2	5.2	-28.7	-28.1
86	0BN11021	10.1002/chem.201002631	-14.4	-24.3	-33.1	-7.5	-12.3	-32.5
87	0BN11022	10.1002/chem.201002631	-16.4	-18.1	-33.3	-34.4	-11.3	-34.6
88	0BN11031	10.1002/adsc.201100206	-15.1	-1.0	-32.3	-1.4	-37.9	-34.0
89	0BN12011	10.1039/C2DT30926B	-9.9	-3.5	-25.6	-34.9	-22.7	-5.7
90	0BN13011	10.1039/c5cc03072b	1.9	-5.3	-11.7	-20.7	-16.1	-5.8
91	0BN13012	10.1039/c5cc03072b	2.1	-0.9	-15.6	-24.3	-19.2	-14.4
92	0BN13021	10.1002/asia.201200776	-16.6	-2.5	-10.7	-0.1	-2.7	-13.1
93	0BN13031	10.1021/om4004225	-20.5	-14.1	-39.4	-42.0	-44.8	-40.2
94	0BN14011	10.1016/j.tetlet.2014.10.138	-18.3	-5.4	-37.1	-34.7	-43.2	-37.1
95	0BN14012	10.1016/j.tetlet.2014.10.138	-20.8	-4.3	-39.2	-33.7	-46.3	-37.4
96	0BN14013	10.1016/j.tetlet.2014.10.138	-23.2	-7.0	-41.2	-35.9	-48.5	-39.3
97	0BN14014	10.1016/j.tetlet.2014.10.138	-16.2	-1.9	-34.2	-32.8	-39.9	-35.1
98	0BN14015	10.1016/j.tetlet.2014.10.138	-20.5	-0.4	-37.3	-24.7	-46.6	-36.3
99	0BN14016	10.1016/j.tetlet.2014.10.138	-14.7	2.2	-31.9	-33.6	-36.1	-32.4
100	0BN15011	10.3390/molecules200711902	-0.1	7.5	-20.9	-15.7	-14.3	-21.2
101	0BN15021	10.1021/ja512658m	-13.3	12.1	-27.5	-27.9	-11.6	-28.5
102	0BN15031	10.1039/c5dt01068c	-3.0	-4.0	-24.1	-29.1	-32.7	-20.9
103	0BN15032	10.1039/c5dt01068c	-2.7	-6.8	-23.2	-28.7	-26.6	-20.7
104	0BN15033	10.1039/c5dt01068c	-9.5	-8.9	-26.9	-32.1	-36.0	-23.0
105	0BN15034	10.1039/c5dt01068c	-9.7	-7.8	-26.3	-32.2	-36.3	-23.2
106	0BN15035	10.1039/c5dt01068c	7.0	11.0	-12.9	0.3	-20.9	-14.8
107	0BN15036	10.1039/c5dt01068c	2.1	-3.8	-8.7	-5.1	-17.3	-17.1
108	0BN16011	10.1039/C6CC05228B	3.7	13.8	-16.0	-17.1	-12.1	-15.7
109	0BN16012	10.1039/C6CC05228B	8.2	18.1	-14.9	-2.8	-24.2	-14.9
110	0BN16021	10.1039/C6SC04459J	-17.5	16.8	-22.1	0.4	-9.3	-7.9
111	0BN17011	10.1039/C6DT04649E	-20.3	4.0	-38.1	-21.9	-31.1	-11.1
112	0BN17012	10.1039/C6DT04649E	5.2	8.7	-28.9	-9.6	-36.0	-32.2
113	0BN17013	10.1039/C6DT04649E	-14.0	7.0	-38.9	1.9	-43.9	-41.3
114	0BN17014	10.1039/C6DT04649E	-9.9	9.4	-32.6	-19.2	-32.1	-12.4
115	0BN17015	10.1039/C6DT04649E	-15.2	7.2	-37.9	-21.4	-41.3	-38.6
116	0BN17016	10.1039/C6DT04649E	-3.3	-2.2	-20.8	-30.8	-27.9	-6.0
117	0BN17017	10.1039/C6DT04649E	-10.0	-3.2	-29.1	-35.8	-30.9	-30.7
118	0BN17021	10.1021/acs.organomet.7b00346	1.3	-2.7	-16.8	-27.6	-31.7	-20.1
119	0BN17031	10.1002/cctc.201601229	-9.4	-4.1	-17.6	-11.6	-16.0	-18.9
120	0BN18011	10.1021/acs.organomet.8b00035	-2.7	5.4	-24.3	0.9	10.8	-18.7
121	0BN18021	10.1002/anie.201713119	-8.9	0.0	-28.6	-9.7	-10.7	-29.4
122	0BN19011	10.1002/jcc.25845	-55.9	-19.7	-48.6	-50.2	-41.0	-67.8
123	0BN19021	10.1002/chem.201901088	13.5	-30.5	-31.0	-44.4	-44.4	-12.6
124	0BN19022	10.1002/chem.201901088	-11.1	-29.1	-29.5	-40.5	-33.1	-27.7
125	0BS18011	10.1021/jacs.8b05176	16.9	6.6	-14.5	-11.5	-17.5	-13.7
126	0PN12011	10.1002/anie.201201422	14.9	-27.3	-25.6	-41.3	-9.5	-7.5
127	0AN13011	10.1002/anie.201301970	3.2	-16.5	-19.1	-22.3	-18.4	-20.9
128	0AP12011	10.1039/C2DT30080J	3.6	-7.6	-22.2	-20.8	-33.4	-24.3
129	0AP16011	10.1002/anie.201511048	15.9	-45.3	-21.1	-16.9	-27.1	-19.3
130	0AP18011	10.1039/C8DT01836G	8.7	-20.5	-17.4	-38.4	-17.1	-9.9
131	0AP19011	10.1002/chem.201901659	4.8	-21.7	-18.0	-17.6	-27.3	-19.8
132	0AP19012	10.1002/chem.201901659	3.6	-4.0	-23.4	-11.8	-42.7	-23.9
133	0AP20011	10.1002/cplu.202000239	-4.1	-9.8	-19.3	-15.8	-37.1	-21.6
134	0ṠN16011	10.1021/acscatal.6b00421	15.5	-10.4	-13.4	-3.7	-16.8	-11.9
135	0ṠP15011	10.1002/anie.201504171	9.3	-5.7	-22.1	-2.2	-19.2	-5.6
136	0ṠP19011	10.1002/ejic.201900929	-0.5	-3.8	-9.4	-3.2	-8.2	-9.5
137	0ṠP19012	10.1002/ejic.201900929	4.8	4.1	-3.4	-2.2	-7.5	4.9
138	0ṠN21021	10.1039/D1CC03452A	17.0	9.8	-16.4	-25.6	-14.2	-12.2
139	0ṠN21022	10.1039/D1CC03452A	19.9	20.4	-14.2	-13.9	-16.8	-13.8
140	0ṠN21023	10.1039/D1CC03452A	18.4	6.7	-8.4	-28.0	-20.9	-13.8
141	0ṠN21024	10.1039/D1CC03452A	23.5	11.2	-5.1	-24.5	-17.1	-10.3
142	0BN21031	10.1002/chem.202005143	-2.2	-16.1	-21.2	-30.3	-36.5	-24.7
143	0BN21041	10.1002/anie.202106413	-3.5*	131.8*	35.3*	59.5*	122.2*	65.0*
144	0BN21042	10.1002/anie.202106413	-6.3*	128.4*	32.0 *	55.3*	113.5*	56.8*
145	0AP22011	10.1002/anie.202106413	-5.8	-30.9	-23.3	-56.0	-50.8	-21.1
146	0BP22021	10.1002/chem.202201927	-7.6	-8.8	-12.2	-34.2	-24.9	-8.9