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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //gas_molsimps Ru_31a_22//gas_molsimps/Ru_31a_22 OOH//gas_molsimps/Ru_31a_22/OOH LS Ru_31a_22_OOH_LSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1732.0959886; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_20//gas_molsimps/Ru_31a_20 VAC//gas_molsimps/Ru_31a_20/VAC LS Ru_31a_20_VAC_LSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1597.1230721; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_20//gas_molsimps/Ru_31a_20 OOH//gas_molsimps/Ru_31a_20/OOH LS Ru_31a_20_OOH_LSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1748.0945732; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_15//gas_molsimps/Ru_31a_15 OH//gas_molsimps/Ru_31a_15/OH LS Ru_31a_15_OH_LSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1709.6700215; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_oct_desorbed_4_ Ni_pbp_4_VAC_HSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1844.6790368; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_oct_desorbed_2_ Ni_pbp_2_VAC_HSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1860.6778266; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_oct_desorbed_2_//gas_molsimps/Ni_oct_desorbed_2_ OH//gas_molsimps/Ni_oct_desorbed_2_/OH LS Ni_oct_desorbed_2_OH_LSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1936.4367304; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_3a1_10//gas_molsimps/Ni_3a1_10 VAC//gas_molsimps/Ni_3a1_10/VAC HS Ni_3a1_10_VAC_HSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1733.4947527; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_32a_35//gas_molsimps/Ni_32a_35 VAC//gas_molsimps/Ni_32a_35/VAC HS Ni_32a_35_VAC_HSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1321.0998713; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_32a_34//gas_molsimps/Ni_32a_34 OH//gas_molsimps/Ni_32a_34/OH LS Ni_32a_34_OH_LSgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1455.8394555; Eh |
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