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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | /4Fe/E_h2o_h2o_ii Fe-4-water-HSbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1118.14993449; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_17//gas_molsimps/Fe_31a_17 OH//gas_molsimps/Fe_31a_17/OH HS Fe_31a_17_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 | -1723.2038323; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_30//gas_molsimps/Cr_3a1_30 OH//gas_molsimps/Cr_3a1_30/OH HS Cr_3a1_30_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 | -1283.1610157; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_25//gas_molsimps/Cr_3a1_25 OH//gas_molsimps/Cr_3a1_25/OH HS Cr_3a1_25_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 | -1622.4738372; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_20//gas_molsimps/Cr_3a1_20 OOH//gas_molsimps/Cr_3a1_20/OOH HS Cr_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 | -1740.5758823; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_19//gas_molsimps/Cr_3a1_19 OOH//gas_molsimps/Cr_3a1_19/OOH HS Cr_3a1_19_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 | -1756.570056; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_10//gas_molsimps/Cr_3a1_10 VAC//gas_molsimps/Cr_3a1_10/VAC HS Cr_3a1_10_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 | -1650.5295746; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_32a_33//gas_molsimps/Cr_32a_33 VAC//gas_molsimps/Cr_32a_33/VAC HS Cr_32a_33_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 | -1487.5146006; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_31a_8_//gas_molsimps/Cr_31a_8_ VAC//gas_molsimps/Cr_31a_8_/VAC HS Cr_31a_8_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 | -1666.5806291; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Co_oct_desorbed_3_//gas_molsimps/Co_oct_desorbed_3_ OH//gas_molsimps/Co_oct_desorbed_3_/OH LS Co_oct_desorbed_3_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 | -1758.5890018; Eh |
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