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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 Mn_41a_1_//tpssh_molsimps/Mn_41a_1_ OH//tpssh_molsimps/Mn_41a_1_/OH HS Mn_41a_1_OH_HS-cartesian | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1586.28777089; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_41a_1_//tpssh_molsimps/Mn_41a_1_ OOH//tpssh_molsimps/Mn_41a_1_/OOH HS Mn_41a_1_OOH_HS-cartesianb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1661.42771327; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_32a_31//tpssh_molsimps/Mn_32a_31 oxo//tpssh_molsimps/Mn_32a_31/oxo forw Mn_32a_31_O-f_3e-1 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1449.00979316; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_41a_3_//tpssh_molsimps/Ru_41a_3_ OH//tpssh_molsimps/Ru_41a_3_/OH LS Ru_41a_3_OH_LS-cartesian | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1406.59393559; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_41a_3_//tpssh_molsimps/Ru_41a_3_ VAC//tpssh_molsimps/Ru_41a_3_/VAC LS Ru_41a_3_VAC_LS-cartesian | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1330.76314852; Eh | |||
 | 3-May-2019 | Mn-10-O-dispbff | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1341.67243943; Eh |
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