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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 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_28//gas_molsimps/Mn_3a1_28 VAC//gas_molsimps/Mn_3a1_28/VAC HS Mn_3a1_28_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 | -1532.2263427; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_3a1_28//gas_molsimps/Mn_3a1_28 OOH//gas_molsimps/Mn_3a1_28/OOH HS Mn_3a1_28_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 | -1683.1881908; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_3a1_28//gas_molsimps/Mn_3a1_28 OH//gas_molsimps/Mn_3a1_28/OH HS Mn_3a1_28_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 | -1608.0528972; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_3a1_26//gas_molsimps/Mn_3a1_26 VAC//gas_molsimps/Mn_3a1_26/VAC HS Mn_3a1_26_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 | -1548.2288114; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_3a1_20//gas_molsimps/Mn_3a1_20 VAC//gas_molsimps/Mn_3a1_20/VAC HS Mn_3a1_20_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 | -1607.1914993; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_32a_35//gas_molsimps/Mn_32a_35 OH//gas_molsimps/Mn_32a_35/OH HS Mn_32a_35_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 | -1331.5939524; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_32a_34//gas_molsimps/Mn_32a_34 VAC//gas_molsimps/Mn_32a_34/VAC HS Mn_32a_34_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 | -1314.7240396; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_15//gas_molsimps/Ru_31a_15 OOH//gas_molsimps/Ru_31a_15/OOH LS Ru_31a_15_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 | -1784.8120185; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Ru_31a_14//gas_molsimps/Ru_31a_14 VAC//gas_molsimps/Ru_31a_14/VAC LS Ru_31a_14_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 | -1787.4902258; Eh |
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