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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_3a1_28//m06l_molsimps/Mn_3a1_28 OH//m06l_molsimps/Mn_3a1_28/OH HS Mn_3a1_28_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 | -1607.968069; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_29//m06l_molsimps/Ru_3a1_29 VAC//m06l_molsimps/Ru_3a1_29/VAC LS Ru_3a1_29_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 | -1368.4063174; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_12//m06l_molsimps/Ru_31a_12 OH//m06l_molsimps/Ru_31a_12/OH LS Ru_31a_12_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 | -1426.5041325; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_26//m06l_molsimps/Ru_3a1_26 OOH//m06l_molsimps/Ru_3a1_26/OOH LS Ru_3a1_26_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 | -1689.0168245; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_31a_8_//m06l_molsimps/Cr_31a_8_ VAC//m06l_molsimps/Cr_31a_8_/VAC HS Cr_31a_8_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 | -1666.4207895; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_2_//m06l_molsimps/Ni_3a1_2_ VAC//m06l_molsimps/Ni_3a1_2_/VAC HS Ni_3a1_2_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 | -1731.4209255; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_9_//m06l_molsimps/Ru_31a_9_ OH//m06l_molsimps/Ru_31a_9_/OH LS Ru_31a_9_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 | -1596.1484764; 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 Cr_3a1_29//m06l_molsimps/Cr_3a1_29 VAC//m06l_molsimps/Cr_3a1_29/VAC HS Cr_3a1_29_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 | -1360.8743268; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_25//m06l_molsimps/Ni_3a1_25 OOH//m06l_molsimps/Ni_3a1_25/OOH LS Ni_3a1_25_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 | -1780.4393885; Eh |
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