d2cdft.xlsx

	A	B	C	D	E	F	G	H	I
1	setname	rxnidx	calctype	Ecalc	Eref	AE	S	openshell	dS2
2	ACONF	1	HF_B3LYP	0.9733	0.598	0.3753	0.0116	FALSE	0
3	ACONF	1	HF_B3LYP-D4	0.5292	0.598	0.0688	0.0116	FALSE	0
4	ACONF	2	HF_B3LYP	1.0144	0.614	0.4004	0.0089	FALSE	0
5	ACONF	2	HF_B3LYP-D4	0.5531	0.614	0.0609	0.0089	FALSE	0
6	ACONF	3	HF_B3LYP	2.057	0.961	1.096	0.0623	FALSE	0
7	ACONF	3	HF_B3LYP-D4	0.8299	0.961	0.1311	0.0623	FALSE	0
8	ACONF	4	HF_B3LYP	3.7372	2.813	0.9242	0.0123	FALSE	0
9	ACONF	4	HF_B3LYP-D4	2.6617	2.813	0.1513	0.0123	FALSE	0
10	ACONF	5	HF_B3LYP	1.0217	0.595	0.4267	0.0106	FALSE	0
11	ACONF	5	HF_B3LYP-D4	0.5411	0.595	0.0539	0.0106	FALSE	0
12	ACONF	6	HF_B3LYP	1.057	0.604	0.453	0.0071	FALSE	0
13	ACONF	6	HF_B3LYP-D4	0.5677	0.604	0.0363	0.0071	FALSE	0
14	ACONF	7	HF_B3LYP	2.1563	0.934	1.2223	0.0628	FALSE	0
15	ACONF	7	HF_B3LYP-D4	0.847	0.934	0.087	0.0628	FALSE	0
16	ACONF	8	HF_B3LYP	2.0785	1.178	0.9005	0.0309	FALSE	0
17	ACONF	8	HF_B3LYP-D4	1.0785	1.178	0.0995	0.0309	FALSE	0
18	ACONF	9	HF_B3LYP	2.0822	1.302	0.7802	0.0105	FALSE	0
19	ACONF	9	HF_B3LYP-D4	1.1659	1.302	0.1361	0.0105	FALSE	0
20	ACONF	10	HF_B3LYP	3.1846	1.25	1.9346	0.1079	FALSE	0
21	ACONF	10	HF_B3LYP-D4	1.1031	1.25	0.1469	0.1079	FALSE	0
22	ACONF	11	HF_B3LYP	3.7071	2.632	1.0751	0.0262	FALSE	0
23	ACONF	11	HF_B3LYP-D4	2.5311	2.632	0.1009	0.0262	FALSE	0
24	ACONF	12	HF_B3LYP	3.7672	2.74	1.0272	0.0122	FALSE	0
25	ACONF	12	HF_B3LYP-D4	2.6311	2.74	0.1089	0.0122	FALSE	0
26	ACONF	13	HF_B3LYP	4.7042	3.283	1.4212	0.0245	FALSE	0
27	ACONF	13	HF_B3LYP-D4	3.1463	3.283	0.1367	0.0245	FALSE	0
28	ACONF	14	HF_B3LYP	4.8641	3.083	1.7811	0.0513	FALSE	0
29	ACONF	14	HF_B3LYP-D4	2.8502	3.083	0.2328	0.0513	FALSE	0
30	ACONF	15	HF_B3LYP	6.6982	4.925	1.7732	0.0232	FALSE	0
31	ACONF	15	HF_B3LYP-D4	4.6746	4.925	0.2504	0.0232	FALSE	0
32	ACONF	1	B3LYP	0.94	0.598	0.342	0.0116	FALSE	0
33	ACONF	1	B3LYP-D4	0.5804	0.598	0.0176	0.0116	FALSE	0
34	ACONF	2	B3LYP	0.974	0.614	0.36	0.0089	FALSE	0
35	ACONF	2	B3LYP-D4	0.5903	0.614	0.0237	0.0089	FALSE	0
36	ACONF	3	B3LYP	1.9843	0.961	1.0233	0.0623	FALSE	0
37	ACONF	3	B3LYP-D4	0.9679	0.961	0.0069	0.0623	FALSE	0
38	ACONF	4	B3LYP	3.6425	2.813	0.8295	0.0123	FALSE	0
39	ACONF	4	B3LYP-D4	2.7101	2.813	0.1029	0.0123	FALSE	0
40	ACONF	5	B3LYP	0.9807	0.595	0.3857	0.0106	FALSE	0
41	ACONF	5	B3LYP-D4	0.5778	0.595	0.0172	0.0106	FALSE	0
42	ACONF	6	B3LYP	1.0095	0.604	0.4055	0.0071	FALSE	0
43	ACONF	6	B3LYP-D4	0.5953	0.604	0.0087	0.0071	FALSE	0
44	ACONF	7	B3LYP	2.0747	0.934	1.1407	0.0628	FALSE	0
45	ACONF	7	B3LYP-D4	0.9702	0.934	0.0362	0.0628	FALSE	0
46	ACONF	8	B3LYP	2.0024	1.178	0.8244	0.0309	FALSE	0
47	ACONF	8	B3LYP-D4	1.1682	1.178	0.0098	0.0309	FALSE	0
48	ACONF	9	B3LYP	1.9958	1.302	0.6938	0.0105	FALSE	0
49	ACONF	9	B3LYP-D4	1.2263	1.302	0.0757	0.0105	FALSE	0
50	ACONF	10	B3LYP	3.0649	1.25	1.8149	0.1079	FALSE	0
51	ACONF	10	B3LYP-D4	1.3243	1.25	0.0743	0.1079	FALSE	0
52	ACONF	11	B3LYP	3.6064	2.632	0.9744	0.0262	FALSE	0
53	ACONF	11	B3LYP-D4	2.5729	2.632	0.0591	0.0262	FALSE	0
54	ACONF	12	B3LYP	3.6589	2.74	0.9189	0.0122	FALSE	0
55	ACONF	12	B3LYP-D4	2.6638	2.74	0.0762	0.0122	FALSE	0
56	ACONF	13	B3LYP	4.5647	3.283	1.2817	0.0245	FALSE	0
57	ACONF	13	B3LYP-D4	3.2146	3.283	0.0684	0.0245	FALSE	0
58	ACONF	14	B3LYP	4.7047	3.083	1.6217	0.0513	FALSE	0
59	ACONF	14	B3LYP-D4	2.9242	3.083	0.1588	0.0513	FALSE	0
60	ACONF	15	B3LYP	6.5121	4.925	1.5871	0.0232	FALSE	0
61	ACONF	15	B3LYP-D4	4.702	4.925	0.223	0.0232	FALSE	0
62	ADIM6	1	HF_B3LYP	-0.7514	1.34	2.0914	0.1144	FALSE	0
63	ADIM6	1	HF_B3LYP-D4	1.1665	1.34	0.1735	0.1144	FALSE	0
64	ADIM6	2	HF_B3LYP	-1.1535	1.99	3.1435	0.1493	FALSE	0
65	ADIM6	2	HF_B3LYP-D4	1.7431	1.99	0.2469	0.1493	FALSE	0
66	ADIM6	3	HF_B3LYP	-1.6821	2.89	4.5721	0.209	FALSE	0
67	ADIM6	3	HF_B3LYP-D4	2.517	2.89	0.373	0.209	FALSE	0
68	ADIM6	4	HF_B3LYP	-2.159	3.78	5.939	0.2752	FALSE	0
69	ADIM6	4	HF_B3LYP-D4	3.2674	3.78	0.5126	0.2752	FALSE	0
70	ADIM6	5	HF_B3LYP	-2.7355	4.6	7.3355	0.322	FALSE	0
71	ADIM6	5	HF_B3LYP-D4	4.0586	4.6	0.5414	0.322	FALSE	0
72	ADIM6	6	HF_B3LYP	-3.309	5.55	8.859	0.4201	FALSE	0
73	ADIM6	6	HF_B3LYP-D4	4.8458	5.55	0.7042	0.4201	FALSE	0
74	ADIM6	1	B3LYP	-0.6287	1.34	1.9687	0.1144	FALSE	0
75	ADIM6	1	B3LYP-D4	1.1646	1.34	0.1754	0.1144	FALSE	0
76	ADIM6	2	B3LYP	-0.951	1.99	2.941	0.1493	FALSE	0
77	ADIM6	2	B3LYP-D4	1.8292	1.99	0.1608	0.1493	FALSE	0
78	ADIM6	3	B3LYP	-1.382	2.89	4.272	0.209	FALSE	0
79	ADIM6	3	B3LYP-D4	2.6903	2.89	0.1997	0.209	FALSE	0
80	ADIM6	4	B3LYP	-1.7758	3.78	5.5558	0.2752	FALSE	0
81	ADIM6	4	B3LYP-D4	3.4996	3.78	0.2804	0.2752	FALSE	0
82	ADIM6	5	B3LYP	-2.2473	4.6	6.8473	0.322	FALSE	0
83	ADIM6	5	B3LYP-D4	4.3829	4.6	0.2171	0.322	FALSE	0
84	ADIM6	6	B3LYP	-2.7529	5.55	8.3029	0.4201	FALSE	0
85	ADIM6	6	B3LYP-D4	5.1508	5.55	0.3992	0.4201	FALSE	0
86	AHB21	1	HF_B3LYP	-16.5689	-17.79	1.2211	0.2245	FALSE	0
87	AHB21	1	HF_B3LYP-D4	-17.6886	-17.79	0.1014	0.2245	FALSE	0
88	AHB21	2	HF_B3LYP	-31.5105	-32.5	0.9895	0.2005	FALSE	0
89	AHB21	2	HF_B3LYP-D4	-32.4664	-32.5	0.0336	0.2005	FALSE	0
90	AHB21	3	HF_B3LYP	-64.9679	-65.68	0.7121	0.2399	FALSE	0
91	AHB21	3	HF_B3LYP-D4	-65.6559	-65.68	0.0241	0.2399	FALSE	0
92	AHB21	4	HF_B3LYP	-7.4507	-8.98	1.5293	0.3695	FALSE	0
93	AHB21	4	HF_B3LYP-D4	-8.9167	-8.98	0.0633	0.3695	FALSE	0
94	AHB21	5	HF_B3LYP	-14.1279	-15.61	1.4821	0.5323	FALSE	0
95	AHB21	5	HF_B3LYP-D4	-15.4976	-15.61	0.1124	0.5323	FALSE	0
96	AHB21	6	HF_B3LYP	-24.446	-25.52	1.074	0.7203	FALSE	0
97	AHB21	6	HF_B3LYP-D4	-25.5895	-25.52	0.0695	0.7203	FALSE	0
98	AHB21	7	HF_B3LYP	-12.4257	-14.35	1.9243	0.8822	FALSE	0
99	AHB21	7	HF_B3LYP-D4	-14.4367	-14.35	0.0867	0.8822	FALSE	0
100	AHB21	8	HF_B3LYP	-40.5284	-41.79	1.2616	0.543	FALSE	0