-
Notifications
You must be signed in to change notification settings - Fork 31
Expand file tree
/
Copy pathaasen2019_fh2.json
More file actions
116 lines (116 loc) · 2.8 KB
/
aasen2019_fh2.json
File metadata and controls
116 lines (116 loc) · 2.8 KB
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
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
[
{
"identifier": {
"cas": "1333-74-0",
"name": "hydrogen",
"iupac_name": "hydrogen",
"smiles": "[HH]",
"inchi": "InChI=1S/H2/h1H",
"formula": "H2"
},
"model_record": {
"m": 1.0,
"sigma": 2.9195,
"epsilon_k": 55.7290,
"lr": 20.0,
"la": 6.0,
"fh": 2
},
"molarweight": 2.0157309551872
},
{
"identifier": {
"cas": "1333-74-0",
"name": "para-hydrogen",
"iupac_name": "para-hydrogen",
"smiles": "[HH]",
"inchi": "InChI=1S/H2/h1H",
"formula": "H2"
},
"model_record": {
"m": 1.0,
"sigma": 2.9185,
"epsilon_k": 55.5190,
"lr": 20.0,
"la": 6.0,
"fh": 2
},
"molarweight": 2.0157309551872
},
{
"identifier": {
"cas": "1333-74-0",
"name": "ortho-hydrogen",
"iupac_name": "ortho-hydrogen",
"smiles": "[HH]",
"inchi": "InChI=1S/H2/h1H",
"formula": "H2"
},
"model_record": {
"m": 1.0,
"sigma": 2.9191,
"epsilon_k": 55.7490,
"lr": 20.0,
"la": 6.0,
"fh": 2
},
"molarweight": 2.0157309551872
},
{
"identifier": {
"cas": "7440-01-9",
"name": "neon",
"iupac_name": "neon",
"smiles": "[Ne]",
"inchi": "InChI=1S/Ne",
"formula": "Ne"
},
"model_record": {
"m": 1.0,
"sigma": 2.7760,
"epsilon_k": 37.716,
"lr": 13.0,
"la": 6.0,
"fh": 2
},
"molarweight": 20.17969806457545
},
{
"identifier": {
"cas": "7440-59-7",
"name": "helium",
"iupac_name": "helium",
"smiles": "[He]",
"inchi": "InChI=1S/He",
"formula": "He"
},
"model_record": {
"m": 1.0,
"sigma": 2.5490,
"epsilon_k": 10.9520,
"lr": 13.0,
"la": 6.0,
"fh": 2
},
"molarweight": 4.002601643881807
},
{
"identifier": {
"cas": "7782-39-0",
"name": "deuterium",
"iupac_name": "deuterium",
"smiles": "[HH]",
"inchi": "InChI=1S/H2/h1H/i1+1D",
"formula": "D2"
},
"model_record": {
"m": 1.0,
"sigma": 2.9897,
"epsilon_k": 36.9130,
"lr": 12.0,
"la": 6.0,
"fh": 2
},
"molarweight": 4.028209954364
}
]