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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_22//gas_molsimps/Fe_3a1_22 OOH//gas_molsimps/Fe_3a1_22/OOH HS Fe_3a1_22_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 | -1761.6257767; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_3a1_22//gas_molsimps/Fe_3a1_22 OH//gas_molsimps/Fe_3a1_22/OH HS Fe_3a1_22_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 | -1686.4855941; 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 OOH//gas_molsimps/Fe_3a1_20/OOH HS Fe_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 | -1777.6273544; 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_ 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_ 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_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 VAC//gas_molsimps/Fe_3a1_19/VAC HS Fe_3a1_19_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 | -1642.6734772; 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 |
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