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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/Co_31a_26 OH//m06l_molsimps/Co_31a_26/OH LS Co_31a_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 | -1665.0978592; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_24 OH//m06l_molsimps/Co_31a_24/OH LS Co_31a_24_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 | -1400.7895494; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_20 VAC//m06l_molsimps/Co_31a_20/VAC HS Co_31a_20_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 | -1648.2440279; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_23 OH//m06l_molsimps/Co_31a_23/OH LS Co_31a_23_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 | -1554.4202803; Eh | |||
 | 25-Feb-2021 | //m06l_molsimps/Co_31a_23 OOH//m06l_molsimps/Co_31a_23/OOH LS Co_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 | -1629.5548931; Eh | |||
 | 13-Jun-2022 | /Reaction_mechanism Transition_state_TS4 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06L | DEF2TZVP DEF2SVP GEN | -3136.52580957; Eh | |||
 | 13-Jun-2022 | /Reaction_mechanism/Other Transition_state_TS4a | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06L | DEF2TZVP DEF2SVP GEN | -3136.52415758; Eh | |||
 | 13-Jun-2022 | /Reaction_mechanism Intermediate_5 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UM06L | DEF2TZVP DEF2SVP GEN | -3136.52827057; Eh | |||
 | 13-Jun-2022 | /Reaction_mechanism/Other Transition_state_TS8 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06L | DEF2TZVP DEF2SVP GEN | -3136.52244484; Eh | |||
 | 13-Jun-2022 | /Reaction_mechanism Intermediate_4 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06L | DEF2TZVP DEF2SVP GEN | -3136.55996072; Eh |
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