reference_type stringclasses 2
values | molecule stringclasses 3
values | charge int64 0 0 | multiplicity int64 1 1 | basis stringclasses 1
value | method stringclasses 7
values | r_angstrom float64 0.44 6.4 | scf_converged bool 2
classes | reference stringclasses 2
values | energy_hartree float64 -100.44 -0.76 | quality_flag stringclasses 1
value | s2 float64 0 1 ⌀ | cc_converged bool 2
classes |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.444 | true | restricted | -1.026903 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.4625 | true | restricted | -1.050759 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.481 | true | restricted | -1.071344 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.4995 | true | restricted | -1.089082 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.518 | true | restricted | -1.104332 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.5365 | true | restricted | -1.117403 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.555 | true | restricted | -1.128559 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.5735 | true | restricted | -1.138032 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.592 | true | restricted | -1.146019 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.6105 | true | restricted | -1.152694 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.629 | true | restricted | -1.158207 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.6475 | true | restricted | -1.162692 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.666 | true | restricted | -1.166263 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.6845 | true | restricted | -1.169023 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.703 | true | restricted | -1.171061 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.7215 | true | restricted | -1.172457 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.74 | true | restricted | -1.173281 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.7585 | true | restricted | -1.173595 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.777 | true | restricted | -1.173455 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.7955 | true | restricted | -1.17291 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.814 | true | restricted | -1.172005 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.8325 | true | restricted | -1.170778 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.851 | true | restricted | -1.169266 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.8695 | true | restricted | -1.1675 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.888 | true | restricted | -1.165509 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.9065 | true | restricted | -1.16332 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.925 | true | restricted | -1.160954 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.9435 | true | restricted | -1.158435 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.962 | true | restricted | -1.15578 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.9805 | true | restricted | -1.153007 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.999 | true | restricted | -1.150132 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.0175 | true | restricted | -1.147169 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.036 | true | restricted | -1.144131 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.0545 | true | restricted | -1.141029 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.073 | true | restricted | -1.137874 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.0915 | true | restricted | -1.134676 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.11 | true | restricted | -1.131443 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.1285 | true | restricted | -1.128183 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.147 | true | restricted | -1.124903 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.1655 | true | restricted | -1.121609 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.184 | true | restricted | -1.118308 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.3033 | true | restricted | -1.097136 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.4347 | true | restricted | -1.074767 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.5793 | true | restricted | -1.052007 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.7385 | true | restricted | -1.02956 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.9138 | true | restricted | -1.008078 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 2.1067 | true | restricted | -0.988129 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 2.319 | true | restricted | -0.970129 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 2.5528 | true | restricted | -0.954346 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 2.8101 | true | restricted | -0.940929 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 3.0934 | true | restricted | -0.929872 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 3.4052 | true | restricted | -0.921065 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 3.7484 | true | restricted | -0.914311 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 4.1262 | true | restricted | -0.909342 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 4.5422 | true | restricted | -0.905822 | ok | null | null |
R | H2 | 0 | 1 | cc-pvdz | B3LYP | 5 | true | restricted | -0.903393 | ok | null | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.444 | true | unrestricted | -1.026903 | ok | 0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.4625 | true | unrestricted | -1.050759 | ok | 0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.481 | true | unrestricted | -1.071344 | ok | 0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.4995 | true | unrestricted | -1.089082 | ok | 0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.518 | true | unrestricted | -1.104332 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.5365 | true | unrestricted | -1.117403 | ok | 0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.555 | true | unrestricted | -1.128559 | ok | 0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.5735 | true | unrestricted | -1.138032 | ok | 0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.592 | true | unrestricted | -1.146019 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.6105 | true | unrestricted | -1.152694 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.629 | true | unrestricted | -1.158207 | ok | 0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.6475 | true | unrestricted | -1.162692 | ok | 0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.666 | true | unrestricted | -1.166263 | ok | 0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.6845 | true | unrestricted | -1.169023 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.703 | true | unrestricted | -1.171061 | ok | 0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.7215 | true | unrestricted | -1.172457 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.74 | true | unrestricted | -1.173281 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.7585 | true | unrestricted | -1.173595 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.777 | true | unrestricted | -1.173455 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.7955 | true | unrestricted | -1.17291 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.814 | true | unrestricted | -1.172005 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.8325 | true | unrestricted | -1.170778 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.851 | true | unrestricted | -1.169266 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.8695 | true | unrestricted | -1.1675 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.888 | true | unrestricted | -1.165509 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.9065 | true | unrestricted | -1.16332 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.925 | true | unrestricted | -1.160954 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.9435 | true | unrestricted | -1.158435 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.962 | true | unrestricted | -1.15578 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.9805 | true | unrestricted | -1.153007 | ok | 0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 0.999 | true | unrestricted | -1.150132 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.0175 | true | unrestricted | -1.147169 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.036 | true | unrestricted | -1.144131 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.0545 | true | unrestricted | -1.141029 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.073 | true | unrestricted | -1.137874 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.0915 | true | unrestricted | -1.134676 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.11 | true | unrestricted | -1.131443 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.1285 | true | unrestricted | -1.128183 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.147 | true | unrestricted | -1.124903 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.1655 | true | unrestricted | -1.121609 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.184 | true | unrestricted | -1.118308 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.3033 | true | unrestricted | -1.097136 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.4347 | true | unrestricted | -1.074767 | ok | -0 | null |
U | H2 | 0 | 1 | cc-pvdz | B3LYP | 1.5793 | true | unrestricted | -1.052007 | ok | -0 | null |
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