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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_13//m06l_molsimps/Ni_31a_13 VAC//m06l_molsimps/Ni_31a_13/VAC HS Ni_31a_13_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 | -1878.7862858; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_24//m06l_molsimps/Ru_31a_24 OOH//m06l_molsimps/Ru_31a_24/OOH LS Ru_31a_24_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 | -1424.7047162; 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 Cr_31a_8_//m06l_molsimps/Cr_31a_8_ OH//m06l_molsimps/Cr_31a_8_/OH HS Cr_31a_8_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 | -1742.2834949; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_27//m06l_molsimps/Ru_31a_27 OOH//m06l_molsimps/Ru_31a_27/OOH LS Ru_31a_27_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 | -1535.3832459; 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 OOH//m06l_molsimps/Ni_3a1_25/OOH LS Ni_3a1_25_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 | -1780.4393885; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_31a_24//m06l_molsimps/Ni_31a_24 OOH//m06l_molsimps/Ni_31a_24/OOH LS Ni_31a_24_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 | -1500.1168121; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_31a_4_//m06l_molsimps/Ni_31a_4_ OOH//m06l_molsimps/Ni_31a_4_/OOH LS Ni_31a_4_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 | -1866.3395256; Eh |
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