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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 Ru_3a1_19//tpssh_molsimps/Ru_3a1_19 OOH//tpssh_molsimps/Ru_3a1_19/OOH LS Ru_3a1_19_OOH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1764.21782128; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_3a1_19//tpssh_molsimps/Ru_3a1_19 VAC//tpssh_molsimps/Ru_3a1_19/VAC LS Ru_3a1_19_VAC_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1613.24677186; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_3a1_19//tpssh_molsimps/Ru_3a1_19 OH//tpssh_molsimps/Ru_3a1_19/OH LS Ru_3a1_19_OH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1689.07313350; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_3a1_19//tpssh_molsimps/Ru_3a1_19 oxo Ru_3a1_19_O_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1688.42832258; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_oct_desorbed_1_ Co_pbp_1_VAC_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1852.55680978; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Ru_31a_16//tpssh_molsimps/Ru_31a_16 OOH//tpssh_molsimps/Ru_31a_16/OOH LS Ru_31a_16_OOH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1922.53060190; 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 Mn_32a_31//tpssh_molsimps/Mn_32a_31 OH//tpssh_molsimps/Mn_32a_31/OH HS Mn_32a_31_OH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1449.65267368; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Mn_3a1_30//tpssh_molsimps/Mn_3a1_30 OOH//tpssh_molsimps/Mn_3a1_30/OOH HS Mn_3a1_30_OOH_HS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1375.93258559; Eh | |||
 | 25-Feb-2021 | //tpssh_molsimps Co_3a1_9_//tpssh_molsimps/Co_3a1_9_ OOH//tpssh_molsimps/Co_3a1_9_/OOH LS Co_3a1_9_OOH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1722.64038897; Eh |
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