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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | /1Ni/Eoh_oh/HS 1Ni_OHOH-LS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1087.58760123; Eh | |||
 | 5-May-2020 | /1Ni/Eoh_oh/LS 1Ni_OHOH-LS-axial | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1087.64975399; Eh | |||
 | 5-May-2020 | /1Fe/E_o_h2o_V 1Fe_o_h2o-V | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1041.61491529; 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 Fe_31a_11//gas_molsimps/Fe_31a_11 VAC//gas_molsimps/Fe_31a_11/VAC HS Fe_31a_11_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 | -1533.9977286; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_oct_desorbed_6_//gas_molsimps/Cr_oct_desorbed_6_ OOH//gas_molsimps/Cr_oct_desorbed_6_/OOH HS Cr_oct_desorbed_6_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 | -1605.3786631; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_oct_desorbed_5_ Cr_pbp_5_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 | -1608.0870529; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_oct_desorbed_4_ Cr_pbp_4_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 | -1761.7461097; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_41a_3_//gas_molsimps/Cr_41a_3_ OOH//gas_molsimps/Cr_41a_3_/OOH HS Cr_41a_3_OOH_HS-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 | -1474.1620663; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_4_//gas_molsimps/Cr_3a1_4_ OOH//gas_molsimps/Cr_3a1_4_/OOH HS Cr_3a1_4_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 | -1783.443833; Eh |
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