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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 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 Ru_31a_23//m06l_molsimps/Ru_31a_23 VAC//m06l_molsimps/Ru_31a_23/VAC LS Ru_31a_23_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 | -1427.3770252; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_19//m06l_molsimps/Cr_3a1_19 OH//m06l_molsimps/Cr_3a1_19/OH HS Cr_3a1_19_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 | -1681.3535921; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ni_3a1_10//m06l_molsimps/Ni_3a1_10 OH//m06l_molsimps/Ni_3a1_10/OH LS Ni_3a1_10_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 | -1809.1897597; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_23//m06l_molsimps/Fe_31a_23 VAC//m06l_molsimps/Fe_31a_23/VAC HS Fe_31a_23_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 | -1456.9721155; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_23//m06l_molsimps/Fe_31a_23 OOH//m06l_molsimps/Fe_31a_23/OOH LS Fe_31a_23_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 | -1607.9170329; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_23//m06l_molsimps/Fe_31a_23 OH//m06l_molsimps/Fe_31a_23/OH HS Fe_31a_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 | -1532.7897958; 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_ OH//m06l_molsimps/Cr_oct_desorbed_2_/OH HS Cr_oct_desorbed_2_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 | -1853.4640562; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Fe_31a_9_//m06l_molsimps/Fe_31a_9_ OH//m06l_molsimps/Fe_31a_9_/OH HS Fe_31a_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 | -1625.7426162; Eh |
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