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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | /1Fe_E_Cl/E_h2o_h2o_ii 1Fe_H2o-HS-_E-Cl | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1502.70945499; Eh | |||
 | 5-May-2020 | /1Fe_E_Cl/E_oh_o_v 1Fe_concerted-axial_E-Cl | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1500.78219850; Eh | |||
 | 5-May-2020 | /1Fe_E_Cl/Eoh_oh 1Fe_OHOH-LS-axial_E-Cl | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1501.44142007; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_oct_desorbed_4_//gas_molsimps/Cr_oct_desorbed_4_ OOH//gas_molsimps/Cr_oct_desorbed_4_/OOH HS Cr_oct_desorbed_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 | -1912.6933118; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_oct_desorbed_2_ Cr_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 | -1777.7466762; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_oct_desorbed_2_//gas_molsimps/Cr_oct_desorbed_2_ OH//gas_molsimps/Cr_oct_desorbed_2_/OH HS Cr_oct_desorbed_2_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 | -1853.5690377; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_9_//gas_molsimps/Cr_3a1_9_ OH//gas_molsimps/Cr_3a1_9_/OH HS Cr_3a1_9_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 | -1588.7697227; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_3_//gas_molsimps/Cr_3a1_3_ VAC//gas_molsimps/Cr_3a1_3_/VAC HS Cr_3a1_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 | -1494.8052779; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_30//gas_molsimps/Cr_3a1_30 OOH//gas_molsimps/Cr_3a1_30/OOH HS//gas_molsimps/Cr_3a1_30/OOH/HS forw Cr_3a1_30_OOH_HS-f_3e-1gas | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1358.2957447; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Cr_3a1_28//gas_molsimps/Cr_3a1_28 VAC//gas_molsimps/Cr_3a1_28/VAC HS Cr_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 | -1514.5960919; Eh |
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