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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //m06l_molsimps Mn_31a_26//m06l_molsimps/Mn_31a_26 OH//m06l_molsimps/Mn_31a_26/OH HS//m06l_molsimps/Mn_31a_26/OH/HS forw Mn_31a_26_OH_HS-f_3e-1m06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1623.9769959; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_23//m06l_molsimps/Cr_3a1_23 OOH//m06l_molsimps/Cr_3a1_23/OOH HS Cr_3a1_23_OOH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1570.8346643; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_31a_13//m06l_molsimps/Ni_31a_13 OOH//m06l_molsimps/Ni_31a_13/OOH LS Ni_31a_13_OOH_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -2029.71286; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_31a_13//m06l_molsimps/Ni_31a_13 OH//m06l_molsimps/Ni_31a_13/OH LS Ni_31a_13_OH_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1954.5726395; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_24//m06l_molsimps/Ru_31a_24 OOH//m06l_molsimps/Ru_31a_24/OOH LS Ru_31a_24_OOH_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1424.7047162; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_24//m06l_molsimps/Ru_31a_24 VAC//m06l_molsimps/Ru_31a_24/VAC LS Ru_31a_24_VAC_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1273.746392; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_24//m06l_molsimps/Ru_31a_24 OH//m06l_molsimps/Ru_31a_24/OH LS Ru_31a_24_OH_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1349.5711926; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_31a_8_//m06l_molsimps/Cr_31a_8_ OOH//m06l_molsimps/Cr_31a_8_/OOH HS Cr_31a_8_OOH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1817.4163675; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_13//m06l_molsimps/Ru_3a1_13 VAC//m06l_molsimps/Ru_3a1_13/VAC LS Ru_3a1_13_VAC_LSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1803.3431611; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_18//m06l_molsimps/Fe_31a_18 OH//m06l_molsimps/Fe_31a_18/OH HS Fe_31a_18_OH_HSm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1569.4781847; Eh |
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