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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_31a_17//gas_molsimps/Mn_31a_17 OOH//gas_molsimps/Mn_31a_17/OOH HS Mn_31a_17_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 | -1778.8442835; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Mn_31a_15//gas_molsimps/Mn_31a_15 VAC//gas_molsimps/Mn_31a_15/VAC HS Mn_31a_15_VAC_HSbbgas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1643.8990509; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_41a_2_//gas_molsimps/Fe_41a_2_ OH//gas_molsimps/Fe_41a_2_/OH LS Fe_41a_2_OH_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 | -1589.7449545; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_3a1_28//gas_molsimps/Fe_3a1_28 VAC//gas_molsimps/Fe_3a1_28/VAC HS Fe_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 | -1551.7013484; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_3a1_1_//gas_molsimps/Fe_3a1_1_ VAC//gas_molsimps/Fe_3a1_1_/VAC HS Fe_3a1_1_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 | -1701.560973; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_3a1_1_//gas_molsimps/Fe_3a1_1_ OH//gas_molsimps/Fe_3a1_1_/OH LS Fe_3a1_1_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 | -1777.395661; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_3a1_19//gas_molsimps/Fe_3a1_19 OOH//gas_molsimps/Fe_3a1_19/OOH HS Fe_3a1_19_OOH_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 | -1793.6244402; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_3a1_17//gas_molsimps/Fe_3a1_17 VAC//gas_molsimps/Fe_3a1_17/VAC HS Fe_3a1_17_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 | -1647.3834418; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_32a_35//gas_molsimps/Fe_32a_35 OH//gas_molsimps/Fe_32a_35/OH HS Fe_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 | -1351.0854548; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_32a_34//gas_molsimps/Fe_32a_34 OOH//gas_molsimps/Fe_32a_34/OOH LS Fe_32a_34_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 | -1485.1864295; Eh |
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