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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 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 | |||
 | 25-Feb-2021 | //gas_molsimps Ni_31a_2_//gas_molsimps/Ni_31a_2_ VAC//gas_molsimps/Ni_31a_2_/VAC HS Ni_31a_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 | -1731.4068785; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_oct_desorbed_3_//gas_molsimps/Mn_oct_desorbed_3_ OOH//gas_molsimps/Mn_oct_desorbed_3_/OOH HS Mn_oct_desorbed_3_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 | -1792.6429198; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_32a_35//gas_molsimps/Mn_32a_35 VAC//gas_molsimps/Mn_32a_35/VAC HS Mn_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 | -1255.7643777; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_31a_5_//gas_molsimps/Mn_31a_5_ OH//gas_molsimps/Mn_31a_5_/OH HS Mn_31a_5_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 | -1572.212582; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_31a_25//gas_molsimps/Mn_31a_25 OOH//gas_molsimps/Mn_31a_25/OOH HS Mn_31a_25_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 | -1715.1872224; Eh |
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