rohf.xlsx

	A	B	C	D	E	F	G	H	I
1	setname	rxnidx	calctype	Ecalc	Eref	AE	S	openshell	dS2
2	ACONF	1	r2SCAN	0.746	0.598	0.148	0.041	FALSE	0
3	ACONF	1	r2SCAN-D4	0.693	0.598	0.095	0.041	FALSE	0
4	ACONF	1	ROBL1p	0.662	0.598	0.064		FALSE	0
5	ACONF	1	ROHF-B3LYP	0.977	0.598	0.379	0.015	FALSE	0
6	ACONF	1	ROHF-BLYP	1.044	0.598	0.446	0.011	FALSE	0
7	ACONF	1	ROHF-M06	0.392	0.598	0.206	0.015	FALSE	0
8	ACONF	1	ROHF-M06-2X	0.585	0.598	0.013	0.002	FALSE	0
9	ACONF	1	ROHF-M06-L	0.285	0.598	0.313	0.044	FALSE	0
10	ACONF	1	ROHF-PBE	0.879	0.598	0.281	0.037	FALSE	0
11	ACONF	1	ROHF-PBE0	0.855	0.598	0.257	0.001	FALSE	0
12	ACONF	1	ROHF-PBE0-DC4	0.608	0.598	0.01	0.001	FALSE	0
13	ACONF	1	ROHF-PBE-DC4	0.531	0.598	0.067	0.037	FALSE	0
14	ACONF	1	ROHF-PW91	0.859	0.598	0.261	0.037	FALSE	0
15	ACONF	1	ROHF-r2SCAN	0.812	0.598	0.214	0.041	FALSE	0
16	ACONF	1	ROHF-r2SCAN-DC4	0.677	0.598	0.079	0.041	FALSE	0
17	ACONF	1	ROHF-RPBE	1.079	0.598	0.481	0.009	FALSE	0
18	ACONF	1	ROHF-SCAN	0.814	0.598	0.216	0.097	FALSE	0
19	ACONF	1	ROHF-TPSS	0.89	0.598	0.292	0.027	FALSE	0
20	ACONF	1	ROHF-TPSSh	0.881	0.598	0.283	0.014	FALSE	0
21	ACONF	1	UBL1p	0.662	0.598	0.064		FALSE	0
22	ACONF	1	UHF-B3LYP	0.977	0.598	0.379	0.015	FALSE	0
23	ACONF	1	UHF-BLYP	1.044	0.598	0.446	0.011	FALSE	0
24	ACONF	1	UHF-M06	0.392	0.598	0.206	0.015	FALSE	0
25	ACONF	1	UHF-M06-2X	0.585	0.598	0.013	0.002	FALSE	0
26	ACONF	1	UHF-M06-L	0.285	0.598	0.313	0.044	FALSE	0
27	ACONF	1	UHF-PBE	0.879	0.598	0.281	0.037	FALSE	0
28	ACONF	1	UHF-PBE0	0.855	0.598	0.257	0.001	FALSE	0
29	ACONF	1	UHF-PBE0-DC4	0.608	0.598	0.01	0.001	FALSE	0
30	ACONF	1	UHF-PBE-DC4	0.531	0.598	0.067	0.037	FALSE	0
31	ACONF	1	UHF-PW91	0.859	0.598	0.261	0.037	FALSE	0
32	ACONF	1	UHF-r2SCAN	0.812	0.598	0.214	0.041	FALSE	0
33	ACONF	1	UHF-r2SCAN-DC4	0.677	0.598	0.079	0.041	FALSE	0
34	ACONF	1	UHF-RPBE	1.079	0.598	0.481	0.009	FALSE	0
35	ACONF	1	UHF-SCAN	0.814	0.598	0.216	0.097	FALSE	0
36	ACONF	1	UHF-TPSS	0.89	0.598	0.292	0.027	FALSE	0
37	ACONF	1	UHF-TPSSh	0.881	0.598	0.283	0.014	FALSE	0
38	ACONF	2	r2SCAN	0.767	0.614	0.153	0.046	FALSE	0
39	ACONF	2	r2SCAN-D4	0.699	0.614	0.085	0.046	FALSE	0
40	ACONF	2	ROBL1p	0.67	0.614	0.056		FALSE	0
41	ACONF	2	ROHF-B3LYP	1.038	0.614	0.424	0.014	FALSE	0
42	ACONF	2	ROHF-BLYP	1.108	0.614	0.494	0.018	FALSE	0
43	ACONF	2	ROHF-M06	0.906	0.614	0.292	0.233	FALSE	0
44	ACONF	2	ROHF-M06-2X	0.735	0.614	0.121	0.124	FALSE	0
45	ACONF	2	ROHF-M06-L	0.744	0.614	0.13	0.223	FALSE	0
46	ACONF	2	ROHF-PBE	0.94	0.614	0.326	0.046	FALSE	0
47	ACONF	2	ROHF-PBE0	0.913	0.614	0.299	0.002	FALSE	0
48	ACONF	2	ROHF-PBE0-DC4	0.647	0.614	0.033	0.002	FALSE	0
49	ACONF	2	ROHF-PBE-DC4	0.576	0.614	0.038	0.046	FALSE	0
50	ACONF	2	ROHF-PW91	0.938	0.614	0.324	0.051	FALSE	0
51	ACONF	2	ROHF-r2SCAN	0.863	0.614	0.249	0.046	FALSE	0
52	ACONF	2	ROHF-r2SCAN-DC4	0.718	0.614	0.104	0.046	FALSE	0
53	ACONF	2	ROHF-RPBE	1.152	0.614	0.538	0.003	FALSE	0
54	ACONF	2	ROHF-SCAN	0.77	0.614	0.156	0.026	FALSE	0
55	ACONF	2	ROHF-TPSS	0.946	0.614	0.332	0.038	FALSE	0
56	ACONF	2	ROHF-TPSSh	0.936	0.614	0.322	0.021	FALSE	0
57	ACONF	2	UBL1p	0.67	0.614	0.056		FALSE	0
58	ACONF	2	UHF-B3LYP	1.038	0.614	0.424	0.014	FALSE	0
59	ACONF	2	UHF-BLYP	1.108	0.614	0.494	0.018	FALSE	0
60	ACONF	2	UHF-M06	0.906	0.614	0.292	0.233	FALSE	0
61	ACONF	2	UHF-M06-2X	0.735	0.614	0.121	0.124	FALSE	0
62	ACONF	2	UHF-M06-L	0.744	0.614	0.13	0.223	FALSE	0
63	ACONF	2	UHF-PBE	0.94	0.614	0.326	0.046	FALSE	0
64	ACONF	2	UHF-PBE0	0.913	0.614	0.299	0.002	FALSE	0
65	ACONF	2	UHF-PBE0-DC4	0.647	0.614	0.033	0.002	FALSE	0
66	ACONF	2	UHF-PBE-DC4	0.576	0.614	0.038	0.046	FALSE	0
67	ACONF	2	UHF-PW91	0.938	0.614	0.324	0.051	FALSE	0
68	ACONF	2	UHF-r2SCAN	0.863	0.614	0.249	0.046	FALSE	0
69	ACONF	2	UHF-r2SCAN-DC4	0.718	0.614	0.104	0.046	FALSE	0
70	ACONF	2	UHF-RPBE	1.152	0.614	0.538	0.003	FALSE	0
71	ACONF	2	UHF-SCAN	0.77	0.614	0.156	0.026	FALSE	0
72	ACONF	2	UHF-TPSS	0.946	0.614	0.332	0.038	FALSE	0
73	ACONF	2	UHF-TPSSh	0.936	0.614	0.322	0.021	FALSE	0
74	ACONF	3	r2SCAN	1.278	0.961	0.317	0.097	FALSE	0
75	ACONF	3	r2SCAN-D4	1.105	0.961	0.144	0.097	FALSE	0
76	ACONF	3	ROBL1p	1.065	0.961	0.104		FALSE	0
77	ACONF	3	ROHF-B3LYP	2.085	0.961	1.124	0.064	FALSE	0
78	ACONF	3	ROHF-BLYP	2.311	0.961	1.35	0.009	FALSE	0
79	ACONF	3	ROHF-M06	0.99	0.961	0.029	0.239	FALSE	0
80	ACONF	3	ROHF-M06-2X	0.93	0.961	0.031	0.191	FALSE	0
81	ACONF	3	ROHF-M06-L	0.706	0.961	0.255	0.282	FALSE	0
82	ACONF	3	ROHF-PBE	1.827	0.961	0.866	0.089	FALSE	0
83	ACONF	3	ROHF-PBE0	1.711	0.961	0.75	0.009	FALSE	0
84	ACONF	3	ROHF-PBE0-DC4	1.007	0.961	0.046	0.009	FALSE	0
85	ACONF	3	ROHF-PBE-DC4	0.856	0.961	0.105	0.089	FALSE	0
86	ACONF	3	ROHF-PW91	1.799	0.961	0.838	0.095	FALSE	0
87	ACONF	3	ROHF-r2SCAN	1.441	0.961	0.48	0.097	FALSE	0
88	ACONF	3	ROHF-r2SCAN-DC4	1.058	0.961	0.097	0.097	FALSE	0
89	ACONF	3	ROHF-RPBE	2.396	0.961	1.435	0.034	FALSE	0
90	ACONF	3	ROHF-SCAN	1.32	0.961	0.359	0.02	FALSE	0
91	ACONF	3	ROHF-TPSS	1.877	0.961	0.916	0.081	FALSE	0
92	ACONF	3	ROHF-TPSSh	1.83	0.961	0.869	0.05	FALSE	0
93	ACONF	3	UBL1p	1.065	0.961	0.104		FALSE	0
94	ACONF	3	UHF-B3LYP	2.085	0.961	1.124	0.064	FALSE	0
95	ACONF	3	UHF-BLYP	2.311	0.961	1.35	0.009	FALSE	0
96	ACONF	3	UHF-M06	0.99	0.961	0.029	0.239	FALSE	0
97	ACONF	3	UHF-M06-2X	0.93	0.961	0.031	0.191	FALSE	0
98	ACONF	3	UHF-M06-L	0.706	0.961	0.255	0.282	FALSE	0
99	ACONF	3	UHF-PBE	1.827	0.961	0.866	0.089	FALSE	0
100	ACONF	3	UHF-PBE0	1.711	0.961	0.75	0.009	FALSE	0