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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_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 | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_13//b3lyp_molsimps/Ni_31a_13 OH//b3lyp_molsimps/Ni_31a_13/OH LS Ni_31a_13_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 | -1954.7002256; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_3a1_28//b3lyp_molsimps/Mn_3a1_28 OOH//b3lyp_molsimps/Mn_3a1_28/OOH HS Mn_3a1_28_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 | -1683.2109546; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_3a1_26//b3lyp_molsimps/Mn_3a1_26 OOH//b3lyp_molsimps/Mn_3a1_26/OOH HS Mn_3a1_26_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 | -1699.2185231; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_oct_desorbed_5_//b3lyp_molsimps/Ni_oct_desorbed_5_ OOH//b3lyp_molsimps/Ni_oct_desorbed_5_/OOH LS Ni_oct_desorbed_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 | -1841.9982717; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_5_//b3lyp_molsimps/Ni_3a1_5_ OOH//b3lyp_molsimps/Ni_3a1_5_/OOH LS Ni_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 | -1712.8162003; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_30//b3lyp_molsimps/Ni_3a1_30 VAC//b3lyp_molsimps/Ni_3a1_30/VAC HS Ni_3a1_30_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 | -1290.3051095; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_4_//b3lyp_molsimps/Ni_3a1_4_ OOH//b3lyp_molsimps/Ni_3a1_4_/OOH LS Ni_3a1_4_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 | -1866.4608303; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_4_//b3lyp_molsimps/Ni_3a1_4_ OH//b3lyp_molsimps/Ni_3a1_4_/OH LS Ni_3a1_4_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 | -1791.3164409; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_5_//b3lyp_molsimps/Ni_3a1_5_ OH//b3lyp_molsimps/Ni_3a1_5_/OH LS Ni_3a1_5_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 | -1637.67157; Eh |
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