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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 Fe_3a1_26//gas_molsimps/Fe_3a1_26 OH//gas_molsimps/Fe_3a1_26/OH HS Fe_3a1_26_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 | -1643.5333782; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_3a1_20//gas_molsimps/Fe_3a1_20 VAC//gas_molsimps/Fe_3a1_20/VAC HS//gas_molsimps/Fe_3a1_20/VAC/HS forw Fe_3a1_20_VAC_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 | -1626.6789719; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_3a1_20//gas_molsimps/Fe_3a1_20 OH//gas_molsimps/Fe_3a1_20/OH HS Fe_3a1_20_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 | -1702.4953594; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_3a1_1_//gas_molsimps/Fe_3a1_1_ OOH//gas_molsimps/Fe_3a1_1_/OOH LS Fe_3a1_1_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 | -1852.5316847; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_3a1_17//gas_molsimps/Fe_3a1_17 OH//gas_molsimps/Fe_3a1_17/OH HS Fe_3a1_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 | -1723.2044157; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_32a_35//gas_molsimps/Fe_32a_35 OOH//gas_molsimps/Fe_32a_35/OOH HS Fe_32a_35_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 | -1426.225435; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_9_//gas_molsimps/Fe_31a_9_ VAC//gas_molsimps/Fe_31a_9_/VAC HS Fe_31a_9_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 | -1550.0036416; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_20//gas_molsimps/Fe_31a_20 OH//gas_molsimps/Fe_31a_20/OH HS Fe_31a_20_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 | -1702.4788298; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_31a_17//gas_molsimps/Fe_31a_17 VAC//gas_molsimps/Fe_31a_17/VAC HS Fe_31a_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 | -1647.3921242; Eh | |||
 | 5-May-2020 | /TS/1Fe_E_NO2 1Fe_E-NO2_ts_other_site | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1245.65514188; Eh |
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