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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //tpssh_molsimps Co_3a1_12//tpssh_molsimps/Co_3a1_12 VAC//tpssh_molsimps/Co_3a1_12/VAC HS Co_3a1_12_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1401.99978897; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Fe_3a1_6_//tpssh_molsimps/Fe_3a1_6_ OOH//tpssh_molsimps/Fe_3a1_6_/OOH HS Fe_3a1_6_OOH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1513.37886839; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ni_31a_22//tpssh_molsimps/Ni_31a_22 VAC//tpssh_molsimps/Ni_31a_22/VAC HS Ni_31a_22_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1656.60297045; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_3a1_4_//tpssh_molsimps/Mn_3a1_4_ VAC//tpssh_molsimps/Mn_3a1_4_/VAC HS Mn_3a1_4_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1650.28546427; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_oct_desorbed_6_//tpssh_molsimps/Mn_oct_desorbed_6_ VAC Mn_pbp_6_VAC_HSconv5 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1472.11411921; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Cr_3a1_5_//tpssh_molsimps/Cr_3a1_5_ VAC//tpssh_molsimps/Cr_3a1_5_/VAC HS Cr_3a1_5_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1478.99444640; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_31a_21//tpssh_molsimps/Ru_31a_21 OOH//tpssh_molsimps/Ru_31a_21/OOH LS Ru_31a_21_OOH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1594.53687374; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Fe_31a_27//tpssh_molsimps/Fe_31a_27 OOH//tpssh_molsimps/Fe_31a_27/OOH HS Fe_31a_27_OOH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1565.07733383; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_3a1_9_//tpssh_molsimps/Co_3a1_9_ VAC//tpssh_molsimps/Co_3a1_9_/VAC HS Co_3a1_9_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1571.67631569; Eh | |||
 | 10-Aug-2020 | Ru_N-AlCo3-Eoh-b3lyp-ls-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7508.90080082; Eh |
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