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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_26//m06l_molsimps/Ru_3a1_26 VAC//m06l_molsimps/Ru_3a1_26/VAC LS Ru_3a1_26_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 | -1538.0526808; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_26//m06l_molsimps/Ru_3a1_26 OH//m06l_molsimps/Ru_3a1_26/OH LS Ru_3a1_26_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 | -1613.8862153; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_31a_8_//m06l_molsimps/Cr_31a_8_ OOH//m06l_molsimps/Cr_31a_8_/OOH HS Cr_31a_8_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 | -1817.4163675; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_13//m06l_molsimps/Ru_3a1_13 VAC//m06l_molsimps/Ru_3a1_13/VAC LS Ru_3a1_13_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 | -1803.3431611; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_27//m06l_molsimps/Ru_31a_27 OH//m06l_molsimps/Ru_31a_27/OH LS Ru_31a_27_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 | -1460.2490145; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_3_//m06l_molsimps/Ru_31a_3_ OOH//m06l_molsimps/Ru_31a_3_/OOH LS Ru_31a_3_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 | -1653.3101403; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_3_//m06l_molsimps/Ru_31a_3_ VAC//m06l_molsimps/Ru_31a_3_/VAC LS Ru_31a_3_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 | -1502.3591944; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_29//m06l_molsimps/Fe_31a_29 OH//m06l_molsimps/Fe_31a_29/OH HS Fe_31a_29_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 | -1473.8318711; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_9_//m06l_molsimps/Ru_3a1_9_ OOH//m06l_molsimps/Ru_3a1_9_/OOH LS Ru_3a1_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 | -1671.2852778; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_oct_desorbed_6_//m06l_molsimps/Cr_oct_desorbed_6_ OOH//m06l_molsimps/Cr_oct_desorbed_6_/OOH HS Cr_oct_desorbed_6_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 | -1605.3230809; Eh |
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