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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_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 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_32a_31//gas_molsimps/Ni_32a_31 VAC//gas_molsimps/Ni_32a_31/VAC HS Ni_32a_31_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 | -1438.9281069; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_30//gas_molsimps/Ni_31a_30 OH//gas_molsimps/Ni_31a_30/OH LS Ni_31a_30_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 | -1366.0174845; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_19//gas_molsimps/Ni_31a_19 OOH//gas_molsimps/Ni_31a_19/OOH LS Ni_31a_19_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 | -1839.4495407; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_oct_desorbed_5_//gas_molsimps/Mn_oct_desorbed_5_ VAC Mn_pbp_5_VAC_HSbgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1625.6998622; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_oct_desorbed_3_//gas_molsimps/Mn_oct_desorbed_3_ VAC Mn_pbp_3_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 | -1641.6953795; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_3a1_20//gas_molsimps/Mn_3a1_20 OOH//gas_molsimps/Mn_3a1_20/OOH HS Mn_3a1_20_OOH_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 | -1758.1542241; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_32a_31//gas_molsimps/Mn_32a_31 OH//gas_molsimps/Mn_32a_31/OH HS Mn_32a_31_OH_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 | -1449.4125504; Eh |
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