Crystallography Open Database
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Result: there are 17 entries in the selection
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Searching journal of publication like 'Journal of chemical theory and computation' volume of publication is 14
COD ID  |
Links | Formula  |
Space group |
Cell parameters | Cell volume |
Bibliography |
|---|---|---|---|---|---|---|
| 1548809 | CIF | H2 Mn O2 | P -3 m 1 | 3.25; 3.25; 4.48 90; 90; 120 | 40.98 | Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U Journal of Chemical Theory and Computation, 2018, 14, 670-683 |
| 1548810 | CIF | Co H2 O2 | P -3 m 1 | 3.186; 3.186; 4.653 90; 90; 120 | 40.9 | Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U Journal of Chemical Theory and Computation, 2018, 14, 670-683 |
| 1548811 | CIF | H2 Ni O2 | P -3 m 1 | 3.1268; 3.1268; 4.606 90; 90; 120 | 38.999 | Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U Journal of Chemical Theory and Computation, 2018, 14, 670-683 |
| 1548812 | CIF | C6 K3 Mn N6 | P 1 21/c 1 | 7.09; 10.49; 8.46 90; 107.6; 90 | 600 | Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U Journal of Chemical Theory and Computation, 2018, 14, 670-683 |
| 1548813 | CIF | C2 H2 Co N4 | P n n m | 6.5694; 8.8057; 3.2621 90; 90; 90 | 188.707 | Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U Journal of Chemical Theory and Computation, 2018, 14, 670-683 |
| 1548814 | CIF | C2 H2 N4 Ni | P n n m | 6.457; 8.768; 3.23 90; 90; 90 | 182.87 | Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U Journal of Chemical Theory and Computation, 2018, 14, 670-683 |
| 1548815 | CIF | C2 H2 Fe N4 | P n n m | 6.6655; 8.7923; 3.3304 90; 90; 90 | 195.18 | Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U Journal of Chemical Theory and Computation, 2018, 14, 670-683 |
| 1548816 | CIF | Se2 Ti | P -3 m 1 | 3.536; 3.536; 6.004 90; 90; 120 | 65.01 | Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U Journal of Chemical Theory and Computation, 2018, 14, 670-683 |
| 1548817 | CIF | Ir O2 | P 42/m n m | 4.5051; 4.5051; 3.1586 90; 90; 90 | 64.107 | Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U Journal of Chemical Theory and Computation, 2018, 14, 670-683 |
| 1548818 | CIF | O2 Ru | P 42/m n m | 4.4919; 4.4919; 3.1066 90; 90; 90 | 62.68 | Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U Journal of Chemical Theory and Computation, 2018, 14, 670-683 |
| 1548819 | CIF | O2 V | P 42/m n m | 4.5546; 4.5546; 2.8528 90; 90; 90 | 59.18 | Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U Journal of Chemical Theory and Computation, 2018, 14, 670-683 |
| 1548820 | CIF | Mo O2 | P 42/m n m | 4.8473; 4.8473; 2.8136 90; 90; 90 | 66.109 | Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U Journal of Chemical Theory and Computation, 2018, 14, 670-683 |
| 1548821 | CIF | Nb O2 | P 42/m n m | 4.8463; 4.8463; 3.0315 90; 90; 90 | 71.2 | Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U Journal of Chemical Theory and Computation, 2018, 14, 670-683 |
| 1548822 | CIF | C Mn O3 | R -3 c :H | 4.773; 4.773; 15.642 90; 90; 120 | 308.61 | Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U Journal of Chemical Theory and Computation, 2018, 14, 670-683 |
| 1548823 | CIF | C Ni O3 | R -3 c :H | 4.6117; 4.6117; 14.735 90; 90; 120 | 271.4 | Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U Journal of Chemical Theory and Computation, 2018, 14, 670-683 |
| 1548824 | CIF | C Fe O3 | R -3 c :H | 4.694; 4.694; 15.43 90; 90; 120 | 294.4 | Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U Journal of Chemical Theory and Computation, 2018, 14, 670-683 |
| 1548825 | CIF | C Co O3 | R -3 c :H | 4.6618; 4.6618; 14.963 90; 90; 120 | 281.62 | Zhao, Qing; Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U Journal of Chemical Theory and Computation, 2018, 14, 670-683 |
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