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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Aug-2020 | SiCo4-Eooh-b3lyp-ls-pcmb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7729.11226714; Eh | |||
 | 10-Aug-2020 | MnIII_N-SiCo3-Evac-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7536.94708362; Eh | |||
 | 10-Aug-2020 | MnIII_N-SiCo3-Eooh-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7687.87078750; Eh | |||
 | 10-Aug-2020 | SiCo4-Eoh-b3lyp-ls-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7653.97569402; Eh | |||
 | 10-Aug-2020 | SiCo4-Eo-b3lyp-ls-pcmb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point TS | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7653.30237682; Eh | |||
 | 10-Aug-2020 | SiCo4-Evac-b3lyp-hs-pcm-disp-bbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7578.19824197; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_6_//b3lyp_molsimps/Ru_oct_desorbed_6_ OH//b3lyp_molsimps/Ru_oct_desorbed_6_/OH LS Ru_oct_desorbed_6_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 | -1537.8122533; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_4_ Ru_pbp_4_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 | -1769.2846094; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_3_//b3lyp_molsimps/Ru_oct_desorbed_3_ OH//b3lyp_molsimps/Ru_oct_desorbed_3_/OH LS Ru_oct_desorbed_3_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 | -1707.4679672; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_2_//b3lyp_molsimps/Ru_oct_desorbed_2_ OH//b3lyp_molsimps/Ru_oct_desorbed_2_/OH LS Ru_oct_desorbed_2_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 | -1861.113346; Eh |
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