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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_1_ Ru_pbp_1_VAC_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1801.306083; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_9_//b3lyp_molsimps/Ru_3a1_9_ VAC//b3lyp_molsimps/Ru_3a1_9_/VAC LS Ru_3a1_9_VAC_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1520.4310909; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_5_//b3lyp_molsimps/Ru_3a1_5_ OOH//b3lyp_molsimps/Ru_3a1_5_/OOH LS Ru_3a1_5_OOH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1637.4377226; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_23//b3lyp_molsimps/Ru_3a1_23 OOH//b3lyp_molsimps/Ru_3a1_23/OOH LS Ru_3a1_23_OOH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1578.4680284; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_20//b3lyp_molsimps/Ru_3a1_20 OOH//b3lyp_molsimps/Ru_3a1_20/OOH LS Ru_3a1_20_OOH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1748.1215421; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_20//b3lyp_molsimps/Ru_3a1_20 VAC//b3lyp_molsimps/Ru_3a1_20/VAC LS Ru_3a1_20_VAC_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1597.1556988; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_20//b3lyp_molsimps/Ru_3a1_20 OH//b3lyp_molsimps/Ru_3a1_20/OH LS Ru_3a1_20_OH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1672.9831366; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_14//b3lyp_molsimps/Ru_3a1_14 VAC//b3lyp_molsimps/Ru_3a1_14/VAC LS Ru_3a1_14_VAC_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1787.4698286; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_14//b3lyp_molsimps/Ru_3a1_14 OH//b3lyp_molsimps/Ru_3a1_14/OH LS Ru_3a1_14_OH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1863.3080886; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_32a_34//b3lyp_molsimps/Ru_32a_34 VAC//b3lyp_molsimps/Ru_32a_34/VAC LS Ru_32a_34_VAC_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1304.7385114; Eh |
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