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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 Ni_31a_30//m06l_molsimps/Ni_31a_30 VAC//m06l_molsimps/Ni_31a_30/VAC HS Ni_31a_30_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 | -1290.2298048; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_28//m06l_molsimps/Ni_3a1_28 VAC//m06l_molsimps/Ni_3a1_28/VAC HS Ni_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 | -1597.4864679; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_28//m06l_molsimps/Ni_3a1_28 OH//m06l_molsimps/Ni_3a1_28/OH LS Ni_3a1_28_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 | -1673.2865907; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_23//m06l_molsimps/Cr_3a1_23 OH//m06l_molsimps/Cr_3a1_23/OH HS Cr_3a1_23_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 | -1495.7044124; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_9_//m06l_molsimps/Cr_3a1_9_ OH//m06l_molsimps/Cr_3a1_9_/OH HS Cr_3a1_9_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 | -1588.6538644; 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 Ni_3a1_2_//m06l_molsimps/Ni_3a1_2_ OOH//m06l_molsimps/Ni_3a1_2_/OOH LS Ni_3a1_2_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 | -1882.3442408; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_2_//m06l_molsimps/Ni_3a1_2_ OH//m06l_molsimps/Ni_3a1_2_/OH LS Ni_3a1_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 | -1807.1944982; 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 Cr_3a1_29//m06l_molsimps/Cr_3a1_29 OOH//m06l_molsimps/Cr_3a1_29/OOH HS Cr_3a1_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 | -1511.8752366; Eh |
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