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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 Ru_31a_4_//m06l_molsimps/Ru_31a_4_ OOH//m06l_molsimps/Ru_31a_4_/OOH LS Ru_31a_4_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 | -1790.9298778; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_4_//m06l_molsimps/Ru_31a_4_ VAC//m06l_molsimps/Ru_31a_4_/VAC LS Ru_31a_4_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 | -1639.9767211; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_4_//m06l_molsimps/Ru_31a_4_ OH//m06l_molsimps/Ru_31a_4_/OH LS Ru_31a_4_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 | -1715.7958925; 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 Cr_3a1_9_//m06l_molsimps/Cr_3a1_9_ VAC//m06l_molsimps/Cr_3a1_9_/VAC HS Cr_3a1_9_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 | -1512.7891536; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_13//m06l_molsimps/Ru_3a1_13 OOH//m06l_molsimps/Ru_3a1_13/OOH LS Ru_3a1_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 | -1954.3082718; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_13//m06l_molsimps/Ru_3a1_13 OH//m06l_molsimps/Ru_3a1_13/OH LS Ru_3a1_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 | -1879.1716814; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_18//m06l_molsimps/Fe_31a_18 VAC//m06l_molsimps/Fe_31a_18/VAC HS Fe_31a_18_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 | -1493.6499459; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_9_//m06l_molsimps/Ru_31a_9_ OOH//m06l_molsimps/Ru_31a_9_/OOH LS Ru_31a_9_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 | -1671.2840964; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_29//m06l_molsimps/Cr_3a1_29 OH//m06l_molsimps/Cr_3a1_29/OH HS Cr_3a1_29_OH_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 | -1436.7454867; Eh |
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