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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_3a1_9_//m06l_molsimps/Ru_3a1_9_ OH//m06l_molsimps/Ru_3a1_9_/OH LS Ru_3a1_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 | -1596.1484541; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_3_//m06l_molsimps/Cr_3a1_3_ OOH//m06l_molsimps/Cr_3a1_3_/OOH HS Cr_3a1_3_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 | -1645.803085; Eh | |||
 | 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 Ru_31a_19//m06l_molsimps/Ru_31a_19 OH//m06l_molsimps/Ru_31a_19/OH LS Ru_31a_19_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 | -1688.857139; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_31a_4_//m06l_molsimps/Ni_31a_4_ OH//m06l_molsimps/Ni_31a_4_/OH LS Ni_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 | -1791.2054587; 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 Fe_31a_18//m06l_molsimps/Fe_31a_18 OH//m06l_molsimps/Fe_31a_18/OH HS Fe_31a_18_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 | -1569.4781847; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_9_//m06l_molsimps/Ru_31a_9_ VAC//m06l_molsimps/Ru_31a_9_/VAC LS Ru_31a_9_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 | -1520.312736; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_29//m06l_molsimps/Fe_31a_29 OOH//m06l_molsimps/Fe_31a_29/OOH HS Fe_31a_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 | -1548.9643512; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_25//m06l_molsimps/Ni_3a1_25 VAC//m06l_molsimps/Ni_3a1_25/VAC HS Ni_3a1_25_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 | -1629.5058323; Eh |
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