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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 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 OOH//b3lyp_molsimps/Ni_3a1_23/OOH LS Ni_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 | -1653.8452791; 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_32a_34//b3lyp_molsimps/Ni_32a_34 VAC//b3lyp_molsimps/Ni_32a_34/VAC HS Ni_32a_34_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 | -1380.1645172; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_32a_34//b3lyp_molsimps/Ni_32a_34 OOH//b3lyp_molsimps/Ni_32a_34/OOH HS Ni_32a_34_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 | -1531.1053101; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_32a_34//b3lyp_molsimps/Ni_32a_34 OH//b3lyp_molsimps/Ni_32a_34/OH LS Ni_32a_34_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 | -1455.9451439; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_oct_desorbed_3_//b3lyp_molsimps/Mn_oct_desorbed_3_ OOH//b3lyp_molsimps/Mn_oct_desorbed_3_/OOH HS Mn_oct_desorbed_3_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 | -1792.6736552; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_oct_desorbed_3_//b3lyp_molsimps/Mn_oct_desorbed_3_ OH//b3lyp_molsimps/Mn_oct_desorbed_3_/OH HS Mn_oct_desorbed_3_OH_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 | -1717.5402824; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_3a1_28//b3lyp_molsimps/Mn_3a1_28 VAC//b3lyp_molsimps/Mn_3a1_28/VAC HS Mn_3a1_28_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 | -1532.2756967; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_oct_desorbed_3_//b3lyp_molsimps/Mn_oct_desorbed_3_ VAC Mn_pbp_3_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 | -1641.7409968; Eh |
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