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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 OH//m06l_molsimps/Ru_31a_18/OH LS Ru_31a_18_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 | -1539.8876628; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_11//m06l_molsimps/Fe_31a_11 OOH//m06l_molsimps/Fe_31a_11/OOH HS Fe_31a_11_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 | -1684.8667409; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_oct_desorbed_2_//m06l_molsimps/Cr_oct_desorbed_2_ OOH//m06l_molsimps/Cr_oct_desorbed_2_/OOH HS Cr_oct_desorbed_2_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 | -1928.5950066; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_9_//m06l_molsimps/Fe_31a_9_ VAC//m06l_molsimps/Fe_31a_9_/VAC HS Fe_31a_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 | -1549.913748; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_3a1_28//m06l_molsimps/Fe_3a1_28 OOH//m06l_molsimps/Fe_3a1_28/OOH HS Fe_3a1_28_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 | -1702.5913061; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_3a1_28//m06l_molsimps/Fe_3a1_28 OH//m06l_molsimps/Fe_3a1_28/OH HS//m06l_molsimps/Fe_3a1_28/OH/HS back Fe_3a1_28_OH_HSb-b_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 | -1627.462799; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_31a_17//m06l_molsimps/Cr_31a_17 OOH//m06l_molsimps/Cr_31a_17/OOH HS Cr_31a_17_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 | -1761.1578482; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_31a_17//m06l_molsimps/Cr_31a_17 OH//m06l_molsimps/Cr_31a_17/OH HS Cr_31a_17_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 | -1686.0278776; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_32a_34//m06l_molsimps/Mn_32a_34 OOH//m06l_molsimps/Mn_32a_34/OOH HS Mn_32a_34_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 | -1465.6820292; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Mn_32a_34//m06l_molsimps/Mn_32a_34 VAC//m06l_molsimps/Mn_32a_34/VAC HS Mn_32a_34_VAC_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 | -1314.7397359; Eh |
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