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"FurtherComments": "Ground state calculation converges to excited state\r\nShifted by -0.013 eV to match experiment",
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10,
10.8,
14.6,
24.6,
45.4,
83,
143,
230,
342,
469,
596,
705,
782,
824,
839,
840,
837,
831,
814,
773,
703,
605,
491,
376,
275,
193,
133,
91.9,
64.5,
47.3,
37.4,
32.4,
30.2,
28.9,
27.5,
25.1,
21.7,
17.6,
13.6,
10.2,
7.8,
6.5,
6.7,
8.8,
13.7,
22.7,
37,
56.9,
81.8,
109,
136,
158,
174,
184,
191,
197,
204,
211,
215,
212,
202,
184,
162,
139,
120,
104,
91.8,
81.5,
71.7,
61.8,
51.7,
42,
33.4,
26.1,
20.2,
15.6,
12,
9.3,
7.5,
6.3,
5.7,
5.7,
6.1,
6.9,
8.2,
10.2,
12.9,
16.4,
20.5,
24.8,
28.7,
31.7,
33.8,
35.1,
36.1,
37.5,
39.3,
41.5,
43.6,
44.9,
45,
44.1,
42.3,
40,
37.8,
35.9,
34.3,
33,
31.9,
30.7,
29.3,
27.5,
25.4,
23.2,
21.3,
20.1,
19.8,
20.4,
21.4,
22.3,
22.8,
22.7,
22.5,
22.7,
24.1,
27.2,
32.1,
38.4,
45.3,
52.1,
57.9,
62.6,
66.7,
71.1,
76.7,
83.6,
91.2,
97.8,
102,
104,
105,
105,
107,
111,
115,
118,
118,
115,
110,
103,
97,
91.6,
86.3,
80.3,
72.9,
64.1,
54.7,
45.6,
37.8,
31.5,
26.8,
23.2,
20.7,
19.5,
20.5,
25,
34.5,
50.8,
74.7,
106,
143,
182,
219,
252,
282,
311,
341,
374,
405,
429,
439,
432,
412,
384,
355,
327,
301,
273,
242,
207,
172,
138,
109,
86,
69.1,
57.1,
49.1,
43.9,
40.9,
39.1,
37.7,
35.7,
32.9,
29.3,
25.6,
22.5,
21.2,
22,
25.4,
31,
38.1,
45.9,
53.5,
60.7,
67.8,
75.3,
83.8,
93.1,
102,
109,
113,
113,
111,
107,
104,
101,
97.5,
93,
86.8,
78.9,
70.1,
61.4,
53.6,
47.2,
42,
37.7,
33.7,
29.9,
26.3,
23.1,
20.1,
17.6,
15.4,
13.7,
12.2,
11.3,
10.8,
10.8,
11.3,
12.2,
13.2,
14.3,
15.4,
16.5,
17.5,
18.8,
20.2,
21.9,
23.7,
25.3,
26.7,
27.7,
28.6,
29.4,
30.1,
30.8,
31.3,
31.5,
31.5,
31.1,
30.4,
29.5,
28.3,
27,
25.6,
24.4,
23.4,
22.6,
22,
21.3,
20.5,
19.6,
18.6,
17.7,
17.1,
17.2,
17.9,
19.3,
21.2,
23.6,
26.1,
28.6,
31.1,
33.7,
36.8,
40.5,
44.9,
49.3,
53.3,
56.1,
57.9,
58.9,
60,
61.7,
64.1,
66.8,
68.8,
69.6,
69.2,
68,
66.4,
64.9,
63.5,
61.8,
59.6,
56.6,
53,
49,
45.1,
41.4,
37.9,
34.5,
31.1,
27.8,
25,
22.8,
21.6,
21.8,
23.7,
27.2,
32.5,
39.2,
46.9,
55.1,
63.5,
72.4,
82.2,
93.5,
106,
119,
130,
138,
142,
144,
145,
146,
147,
147,
143,
137,
127,
116,
104,
93.9,
84.7,
76.3,
68.1,
60.2,
52.8,
46.2,
40.7,
36.3,
32.7,
29.6,
27.1,
25.1,
23.8,
23.1,
22.8,
22.6,
22.3,
22,
21.7,
21.5,
21.8,
22.5,
24,
26.2,
28.8,
31.6,
34.1,
36,
37.5,
38.6,
39.7,
40.9,
42,
42.6,
42.5,
41.4,
39.6,
37.5,
35.5,
33.6,
31.9,
30.1,
28.2,
26,
23.7,
21.5,
19.6,
17.9,
16.5,
15.3,
14.1,
13.1,
12.1,
11.3,
10.6,
10.1,
9.7,
9.4,
9.1,
8.9,
8.9,
9,
9.2,
9.6,
10,
10.5,
11,
11.5,
12,
12.6,
13.2,
13.9,
14.7,
15.3,
15.8,
16.2,
16.5,
16.7,
16.8,
16.9,
16.8,
16.6,
16.4,
16.1,
15.8,
15.4,
15,
14.5,
14.1,
13.6,
13.1,
12.7,
12.5,
12.3,
12.3,
12.4,
12.6,
13,
13.4,
13.8,
14.4,
15.2,
16.3,
17.7,
19.2,
20.6,
21.8,
22.7,
23.5,
24.4,
25.5,
26.9,
28.4,
29.6,
30.3,
30.7,
30.8,
30.8,
30.9,
31,
31,
30.8,
30.2,
29.4,
28.3,
27.1,
25.7,
24.3,
22.9,
21.4,
19.9,
18.5,
17.3,
16.1,
15.2,
14.5,
14.1,
14.1,
14.4,
15.1,
16.1,
17.3,
18.7,
20.5,
22.8,
25.4,
28.3,
31,
33.4,
35.3,
37,
38.7,
40.6,
42.4,
43.9,
44.6,
44.4,
43.5,
42.1,
40.7,
39.4,
38,
36.4,
34.3,
31.9,
29.3,
26.8,
24.6,
22.7,
20.9,
19.2,
17.7,
16.4,
15.3,
14.4,
13.8,
13.1,
12.5,
11.9,
11.4,
11,
10.8,
10.7,
10.6,
10.6,
10.6,
10.7,
10.7,
10.8,
10.9,
11.2,
11.5,
12,
12.5,
12.9,
13.1,
13.2,
13.1,
13,
13,
12.9,
12.8,
12.5,
12.1,
11.6,
11,
10.5,
10,
9.6,
9.2,
8.7,
8.3,
7.8,
7.4,
7,
6.8,
6.5,
6.3,
6,
5.8,
5.6,
5.4,
5.3,
5.2,
5.1,
5.1,
5,
5,
5,
5.1,
5.2,
5.4,
5.6,
5.8,
6.1,
6.3,
6.5,
6.6,
6.8,
7.1,
7.3,
7.4,
7.5,
7.6,
7.6,
7.6,
7.5,
7.5,
7.4,
7.4,
7.3,
7.1,
7,
6.8,
6.7,
6.6,
6.5,
6.5,
6.5,
6.4,
6.4,
6.4,
6.4,
6.6,
6.8,
7.1,
7.3,
7.5,
7.7,
7.9,
8.2,
8.6,
9,
9.5,
10,
10.3,
10.5,
10.7,
10.9,
11.2,
11.5,
11.7,
11.9,
12,
11.9,
11.8,
11.6,
11.3,
11,
10.7,
10.4,
10,
9.6,
9.1,
8.6,
8.1,
7.7,
7.3
],
"LevelOfTheory": "B3LYP/6-311++G(d,p)",
"LineSpectrum": false,
"SpectType": 4,
"T": "300",
"Title": "X+ A' FC simulation",
"Uploader": "AB"
},
"Species": {
"AIE": "10.236",
"AIE_Comment": "10.1021/acs.jpca.8b10373",
"Aliases": "",
"CAS": "75-12-7",
"Formula": "CH3NO",
"InChI": "InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)",
"Mass": 45.04,
"Name": "Formamide",
"PubChem": "713",
"StructuralFormula": "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",
"VIE": "10.236",
"VIE_Comment": "10.1021/acs.jpca.8b10373"
},
"Type": "Species v1"
}