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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 Ni_31a_24//m06l_molsimps/Ni_31a_24 OH//m06l_molsimps/Ni_31a_24/OH LS Ni_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 | -1424.9842158; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_28//m06l_molsimps/Ni_3a1_28 OOH//m06l_molsimps/Ni_3a1_28/OOH LS Ni_3a1_28_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 | -1748.4231502; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_30//m06l_molsimps/Ru_31a_30 VAC//m06l_molsimps/Ru_31a_30/VAC LS Ru_31a_30_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 | -1214.7724055; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_oct_desorbed_5_ Cr_pbp_5_VAC_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 | -1607.9684473; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_32a_31//m06l_molsimps/Cr_32a_31 OOH//m06l_molsimps/Cr_32a_31/OOH HS Cr_32a_31_OOH_HSbm06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1507.0496432; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_32a_31//m06l_molsimps/Cr_32a_31 OH//m06l_molsimps/Cr_32a_31/OH HS Cr_32a_31_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 | -1431.9224101; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_2_//m06l_molsimps/Ni_3a1_2_ OH//m06l_molsimps/Ni_3a1_2_/OH LS Ni_3a1_2_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 | -1807.1944982; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_27//m06l_molsimps/Ru_31a_27 OH//m06l_molsimps/Ru_31a_27/OH LS Ru_31a_27_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 | -1460.2490145; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_29//m06l_molsimps/Cr_3a1_29 OOH//m06l_molsimps/Cr_3a1_29/OOH HS Cr_3a1_29_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 | -1511.8752366; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_3_//m06l_molsimps/Ru_31a_3_ VAC//m06l_molsimps/Ru_31a_3_/VAC LS Ru_31a_3_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 | -1502.3591944; Eh |
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