index int64 0 2.76M | composition stringlengths 3 42 | charge int64 -10 10 | spin int64 1 11 | data_id stringclasses 8
values | natoms int64 2 350 | energy_total_eV float64 -6,603,070.43 -1,787.07 | energy_linref_eV float64 -115.21 307 |
|---|---|---|---|---|---|---|---|
100 | C50Cl1H106N6O11 | 1 | 1 | elytes | 174 | -97,525.157598 | 16.120203 |
101 | C50Cl1H106N6O11 | 1 | 1 | elytes | 174 | -97,534.675012 | 6.602789 |
102 | C50Cl1H106N6O11 | 1 | 1 | elytes | 174 | -97,543.392394 | -2.114593 |
103 | C50Cl1H106N6O11 | 1 | 1 | elytes | 174 | -97,542.974686 | -1.696885 |
104 | C50Cl1H106N6O11 | 1 | 1 | elytes | 174 | -97,539.888085 | 1.389716 |
105 | C19H29N5O8S1 | 0 | 1 | orbnet_denali | 62 | -54,836.065287 | 2.233874 |
106 | C19H29N5O8S1 | 0 | 1 | orbnet_denali | 62 | -54,836.323813 | 1.975348 |
107 | C19F1H13N4O3 | 0 | 1 | geom_orca6 | 40 | -34,734.16164 | 1.860227 |
108 | C19F1H13N4O3 | 0 | 1 | geom_orca6 | 40 | -34,734.179864 | 1.842003 |
109 | C19F1H13N4O3 | 0 | 1 | geom_orca6 | 40 | -34,734.110333 | 1.911534 |
110 | C13F3H27N1O5S1 | 1 | 1 | elytes | 50 | -44,625.125348 | 5.351131 |
111 | C13F3H27N1O5S1 | 1 | 1 | elytes | 50 | -44,624.619681 | 5.856798 |
112 | C13F3H27N1O5S1 | 1 | 1 | elytes | 50 | -44,625.040121 | 5.436358 |
113 | C13F3H27N1O5S1 | 1 | 1 | elytes | 50 | -44,624.917397 | 5.559083 |
114 | C13F3H27N1O5S1 | 1 | 1 | elytes | 50 | -44,623.584352 | 6.892127 |
115 | C13F3H27N1O5S1 | 1 | 1 | elytes | 50 | -44,621.00954 | 9.466939 |
116 | C36Cl16H61N3O5S1Sb1 | -1 | 1 | elytes | 123 | -270,761.353304 | -7.706281 |
117 | C36Cl16H61N3O5S1Sb1 | -1 | 1 | elytes | 123 | -270,741.584876 | 12.062147 |
118 | C36Cl16H61N3O5S1Sb1 | -1 | 1 | elytes | 123 | -270,758.353133 | -4.706111 |
119 | C36Cl16H61N3O5S1Sb1 | -1 | 1 | elytes | 123 | -270,752.127197 | 1.519826 |
120 | C36Cl16H61N3O5S1Sb1 | -1 | 1 | elytes | 123 | -270,761.064556 | -7.417533 |
121 | C36Cl16H61N3O5S1Sb1 | -1 | 1 | elytes | 123 | -270,761.887035 | -8.240012 |
122 | C48F1H60N8O12 | -1 | 1 | biomolecules | 129 | -89,956.816259 | -0.93495 |
123 | C48F1H60N8O12 | -1 | 1 | biomolecules | 129 | -89,965.757315 | -9.876006 |
124 | C39Cl1H55N13O6 | 1 | 1 | biomolecules | 114 | -85,507.90666 | 4.191818 |
125 | C39Cl1H55N13O6 | 1 | 1 | biomolecules | 114 | -85,508.757444 | 3.341034 |
126 | C39Cl1H55N13O6 | 1 | 1 | biomolecules | 114 | -85,510.10837 | 1.990108 |
127 | C39Cl1H55N13O6 | 1 | 1 | biomolecules | 114 | -85,511.136922 | 0.961556 |
128 | Br1C20H25N6O2 | 0 | 1 | spice | 54 | -104,224.538246 | -1.656441 |
129 | Br1C20H25N6O2 | 0 | 1 | spice | 54 | -104,224.530013 | -1.648208 |
130 | Br1C20H25N6O2 | 0 | 1 | spice | 54 | -104,224.220396 | -1.338591 |
131 | Br1C20H25N6O2 | 0 | 1 | spice | 54 | -104,224.347517 | -1.465712 |
132 | Br1C20H25N6O2 | 0 | 1 | spice | 54 | -104,224.18651 | -1.304706 |
133 | Br1C20H25N6O2 | 0 | 1 | spice | 54 | -104,224.522005 | -1.6402 |
134 | Br1C20H25N6O2 | 0 | 1 | spice | 54 | -104,224.246194 | -1.36439 |
135 | C91H137N19O24S2 | 0 | 1 | biomolecules | 273 | -195,718.078031 | -14.230169 |
136 | C91H137N19O24S2 | 0 | 1 | biomolecules | 273 | -195,725.834249 | -21.986387 |
137 | C25H71N3O12 | -1 | 2 | elytes | 111 | -56,105.893514 | 1.46623 |
138 | C25H71N3O12 | 0 | 1 | elytes | 111 | -56,109.106518 | -1.746775 |
139 | C25H71N3O12 | 0 | 1 | elytes | 111 | -56,074.708337 | 32.651406 |
140 | C25H71N3O12 | 0 | 1 | elytes | 111 | -56,110.36383 | -3.004087 |
141 | C25H71N3O12 | 0 | 1 | elytes | 111 | -56,106.922911 | 0.436832 |
142 | C25H71N3O12 | 0 | 1 | elytes | 111 | -56,105.449707 | 1.910037 |
143 | C25H71N3O12 | -1 | 2 | elytes | 111 | -56,108.462158 | -1.102414 |
144 | C25H71N3O12 | 1 | 2 | elytes | 111 | -56,097.953758 | 9.405985 |
145 | C11F1H35N10O16Si1 | 0 | 1 | elytes | 74 | -70,210.855691 | 23.292605 |
146 | C11F1H35N10O16Si1 | 0 | 1 | elytes | 74 | -70,210.696326 | 23.45197 |
147 | C11F1H35N10O16Si1 | 0 | 1 | elytes | 74 | -70,211.007143 | 23.141153 |
148 | C11F1H35N10O16Si1 | 0 | 1 | elytes | 74 | -70,210.2401 | 23.908196 |
149 | C11F1H35N10O16Si1 | 0 | 1 | elytes | 74 | -70,210.313078 | 23.835218 |
150 | C11F1H35N10O16Si1 | 0 | 1 | elytes | 74 | -70,208.215653 | 25.932643 |
151 | C35F3H77N1O8P1S2Si1 | 0 | 1 | elytes | 128 | -102,401.637315 | -5.87967 |
152 | C35F3H77N1O8P1S2Si1 | 0 | 1 | elytes | 128 | -102,395.157725 | 0.599919 |
153 | C35F3H77N1O8P1S2Si1 | 0 | 1 | elytes | 128 | -102,388.410706 | 7.346939 |
154 | C35F3H77N1O8P1S2Si1 | 0 | 1 | elytes | 128 | -102,399.490274 | -3.73263 |
155 | C35F3H77N1O8P1S2Si1 | 0 | 1 | elytes | 128 | -102,401.844839 | -6.087194 |
156 | C35F3H77N1O8P1S2Si1 | 0 | 1 | elytes | 128 | -102,401.198162 | -5.440517 |
157 | Al2B1C26Cl1Cs1F11H47Li1O2P1S1 | 1 | 1 | elytes | 94 | -108,977.784897 | -23.49506 |
158 | Al2B1C26Cl1Cs1F11H47Li1O2P1S1 | 1 | 1 | elytes | 94 | -108,970.561875 | -16.272037 |
159 | Al2B1C26Cl1Cs1F11H47Li1O2P1S1 | 1 | 1 | elytes | 94 | -108,980.104684 | -25.814846 |
160 | Al2B1C26Cl1Cs1F11H47Li1O2P1S1 | 1 | 1 | elytes | 94 | -108,978.933124 | -24.643286 |
161 | Al2B1C26Cl1Cs1F11H47Li1O2P1S1 | 1 | 1 | elytes | 94 | -108,974.809473 | -20.519635 |
162 | Al2B1C26Cl1Cs1F11H47Li1O2P1S1 | 1 | 1 | elytes | 94 | -108,965.004735 | -10.714897 |
163 | C42F19H70N3O15P2 | 0 | 1 | elytes | 151 | -150,084.525591 | -8.305806 |
164 | C42F19H70N3O15P2 | 0 | 1 | elytes | 151 | -150,069.174632 | 7.045153 |
165 | C42F19H70N3O15P2 | 0 | 1 | elytes | 151 | -150,082.439366 | -6.219581 |
166 | C42F19H70N3O15P2 | 0 | 1 | elytes | 151 | -150,084.063578 | -7.843793 |
167 | C42F19H70N3O15P2 | 0 | 1 | elytes | 151 | -150,083.318869 | -7.099084 |
168 | C42F19H70N3O15P2 | 0 | 1 | elytes | 151 | -150,077.733587 | -1.513802 |
169 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.07894 | 7.420571 |
170 | C6H8N2O4S1 | 0 | 3 | reactivity | 21 | -28,347.046043 | 10.453467 |
171 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.529891 | 6.969619 |
172 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.283897 | 5.215613 |
173 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.885128 | 4.614382 |
174 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.295617 | 6.203893 |
175 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.208512 | 7.290999 |
176 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.308103 | 6.191408 |
177 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.321043 | 5.178468 |
178 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.099221 | 6.40029 |
179 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,353.710676 | 3.788834 |
180 | C6H8N2O4S1 | 0 | 1 | elytes | 21 | -28,353.816911 | 3.682599 |
181 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.520954 | 4.978557 |
182 | C6H8N2O4S1 | 0 | 3 | reactivity | 21 | -28,349.452151 | 8.047359 |
183 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.942031 | 6.55748 |
184 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.099047 | 7.400464 |
185 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,348.836294 | 8.663216 |
186 | C6H8N2O4S1 | 0 | 1 | elytes | 21 | -28,354.042693 | 3.456817 |
187 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.475453 | 5.024057 |
188 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,354.707088 | 2.792423 |
189 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.173133 | 5.326378 |
190 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.112245 | 5.387265 |
191 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.387782 | 6.111729 |
192 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.108418 | 6.391092 |
193 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,348.424584 | 9.074927 |
194 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,349.303211 | 8.196299 |
195 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,353.737205 | 3.762305 |
196 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,351.338743 | 6.160767 |
197 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,350.915298 | 6.584213 |
198 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,353.905529 | 3.593982 |
199 | C6H8N2O4S1 | 0 | 1 | reactivity | 21 | -28,352.530247 | 4.969263 |
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