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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_18//m06l_molsimps/Ru_31a_18 OOH//m06l_molsimps/Ru_31a_18/OOH LS Ru_31a_18_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 | -1615.0198755; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_11//m06l_molsimps/Fe_31a_11 VAC//m06l_molsimps/Fe_31a_11/VAC HS Fe_31a_11_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 | -1533.9028706; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_oct_desorbed_2_ Cr_pbp_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 | -1777.6098842; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_9_//m06l_molsimps/Fe_31a_9_ OOH//m06l_molsimps/Fe_31a_9_/OOH HS Fe_31a_9_OOH_HS-continuem06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1700.8788132; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_oct_desorbed_2_ Ru_pbp_2_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 | -1785.1575521; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_oct_desorbed_2_//m06l_molsimps/Ru_oct_desorbed_2_ OH//m06l_molsimps/Ru_oct_desorbed_2_/OH LS Ru_oct_desorbed_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 | -1860.9704998; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_3a1_28//m06l_molsimps/Fe_3a1_28 VAC//m06l_molsimps/Fe_3a1_28/VAC HS Fe_3a1_28_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 | -1551.6386443; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_26//m06l_molsimps/Fe_31a_26 VAC//m06l_molsimps/Fe_31a_26/VAC HS Fe_31a_26_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 | -1567.6550682; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_oct_desorbed_6_//m06l_molsimps/Ru_oct_desorbed_6_ OOH//m06l_molsimps/Ru_oct_desorbed_6_/OOH LS Ru_oct_desorbed_6_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 | -1612.8295661; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_20//m06l_molsimps/Ru_3a1_20 OOH//m06l_molsimps/Ru_3a1_20/OOH LS Ru_3a1_20_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 | -1747.9839751; Eh |
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