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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_31a_4_//m06l_molsimps/Ru_31a_4_ OOH//m06l_molsimps/Ru_31a_4_/OOH LS Ru_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 | -1790.9298778; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_31a_4_//m06l_molsimps/Ru_31a_4_ VAC//m06l_molsimps/Ru_31a_4_/VAC LS Ru_31a_4_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 | -1639.9767211; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_32a_31//m06l_molsimps/Cr_32a_31 VAC//m06l_molsimps/Cr_32a_31/VAC HS//m06l_molsimps/Cr_32a_31/VAC/HS forw Cr_32a_31_VAC_HS-f_3e-1m06l | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UM06L | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1356.0710262; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_32a_31//m06l_molsimps/Cr_32a_31 OH//m06l_molsimps/Cr_32a_31/OH HS Cr_32a_31_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 | -1431.9224101; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_14//m06l_molsimps/Ru_3a1_14 OH//m06l_molsimps/Ru_3a1_14/OH LS Ru_3a1_14_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 | -1863.1626637; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Cr_3a1_9_//m06l_molsimps/Cr_3a1_9_ VAC//m06l_molsimps/Cr_3a1_9_/VAC HS Cr_3a1_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 | -1512.7891536; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_26//m06l_molsimps/Ru_3a1_26 OOH//m06l_molsimps/Ru_3a1_26/OOH LS Ru_3a1_26_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 | -1689.0168245; 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 Ni_3a1_2_//m06l_molsimps/Ni_3a1_2_ VAC//m06l_molsimps/Ni_3a1_2_/VAC HS Ni_3a1_2_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 | -1731.4209255; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps Ru_3a1_9_//m06l_molsimps/Ru_3a1_9_ VAC//m06l_molsimps/Ru_3a1_9_/VAC LS Ru_3a1_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 | -1520.3114459; Eh |
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