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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_11//gas_molsimps/Ru_31a_11 VAC//gas_molsimps/Ru_31a_11/VAC LS Ru_31a_11_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 | -1504.4440989; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_11//gas_molsimps/Ru_31a_11 OH//gas_molsimps/Ru_31a_11/OH LS Ru_31a_11_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 | -1580.287921; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_10//gas_molsimps/Ru_31a_10 VAC//gas_molsimps/Ru_31a_10/VAC LS Ru_31a_10_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 | -1658.1032031; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_10//gas_molsimps/Ru_31a_10 OOH//gas_molsimps/Ru_31a_10/OOH LS Ru_31a_10_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 | -1809.0864045; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_10//gas_molsimps/Ru_31a_10 OH//gas_molsimps/Ru_31a_10/OH LS Ru_31a_10_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 | -1733.9485578; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_oct_desorbed_5_//gas_molsimps/Ni_oct_desorbed_5_ OOH//gas_molsimps/Ni_oct_desorbed_5_/OOH LS Ni_oct_desorbed_5_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 | -1841.957104; 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_4_//gas_molsimps/Ni_oct_desorbed_4_ OOH//gas_molsimps/Ni_oct_desorbed_4_/OOH LS Ni_oct_desorbed_4_OOH_LS-cartesiangas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1995.6188675; 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_ OOH//gas_molsimps/Ni_oct_desorbed_2_/OOH LS Ni_oct_desorbed_2_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 | -2011.5733592; Eh |
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