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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_31a_16//b3lyp_molsimps/Ru_31a_16 OOH//b3lyp_molsimps/Ru_31a_16/OOH LS Ru_31a_16_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 | -1922.440039; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_16//b3lyp_molsimps/Ru_31a_16 OH//b3lyp_molsimps/Ru_31a_16/OH LS Ru_31a_16_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 | -1847.3008965; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_19//b3lyp_molsimps/Ni_3a1_19 OOH//b3lyp_molsimps/Ni_3a1_19/OOH LS Ni_3a1_19_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 | -1839.526695; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_19//b3lyp_molsimps/Ni_3a1_19 VAC//b3lyp_molsimps/Ni_3a1_19/VAC HS Ni_3a1_19_VAC_HSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1688.5829589; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_23//b3lyp_molsimps/Ni_3a1_23 OH//b3lyp_molsimps/Ni_3a1_23/OH LS Ni_3a1_23_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 | -1578.7041117; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_19//b3lyp_molsimps/Ni_3a1_19 OH//b3lyp_molsimps/Ni_3a1_19/OH LS Ni_3a1_19_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 | -1764.3658988; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_16//b3lyp_molsimps/Ni_3a1_16 VAC//b3lyp_molsimps/Ni_3a1_16/VAC HS//b3lyp_molsimps/Ni_3a1_16/VAC/HS back Ni_3a1_16_VAC_HS-b_3e-1b3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1846.8883792; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_16//b3lyp_molsimps/Ni_3a1_16 OOH//b3lyp_molsimps/Ni_3a1_16/OOH LS Ni_3a1_16_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 | -1997.8172827; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_32a_35//b3lyp_molsimps/Ni_32a_35 OOH//b3lyp_molsimps/Ni_32a_35/OOH HS Ni_32a_35_OOH_HSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1472.1344716; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_13//b3lyp_molsimps/Ni_31a_13 OOH//b3lyp_molsimps/Ni_31a_13/OOH LS Ni_31a_13_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 | -2029.8332663; Eh |
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