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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 Fe_31a_13//tpssh_molsimps/Fe_31a_13 VAC//tpssh_molsimps/Fe_31a_13/VAC HS Fe_31a_13_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1833.12781752; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Fe_31a_13//tpssh_molsimps/Fe_31a_13 OH//tpssh_molsimps/Fe_31a_13/OH HS Fe_31a_13_OH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1908.93537669; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ni_31a_25//tpssh_molsimps/Ni_31a_25 OH//tpssh_molsimps/Ni_31a_25/OH LS Ni_31a_25_OH_LS-cartesian | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1705.40888951; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_3a1_3_//tpssh_molsimps/Ru_3a1_3_ OOH//tpssh_molsimps/Ru_3a1_3_/OOH LS Ru_3a1_3_OOH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1653.54290814; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_31a_20//tpssh_molsimps/Mn_31a_20 VAC//tpssh_molsimps/Mn_31a_20/VAC HS Mn_31a_20_VAC_HSb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | - | |||
 | 25-Feb-2021 | //tpssh_molsimps Cr_31a_29//tpssh_molsimps/Cr_31a_29 VAC//tpssh_molsimps/Cr_31a_29/VAC HS Cr_31a_29_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) | -1361.02327164; 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 | |||
 | 10-Aug-2020 | Ru3_N-AlCo3-Evac-b3lyp-ls-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7432.94138964; Eh | |||
 | 10-Aug-2020 | MnIII_N-AlCo3-Eooh-b3lyp-hs-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7594.00262070; Eh | |||
 | 10-Aug-2020 | PCo4-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 | -7757.29576165; Eh |
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