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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_19//gas_molsimps/Fe_3a1_19 OH//gas_molsimps/Fe_3a1_19/OH HS Fe_3a1_19_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 | -1718.4940488; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_3a1_17//gas_molsimps/Fe_3a1_17 VAC//gas_molsimps/Fe_3a1_17/VAC HS Fe_3a1_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 | -1647.3834418; Eh | |||
 | 25-Feb-2021 | //gas_molsimps Fe_3a1_17//gas_molsimps/Fe_3a1_17 OOH//gas_molsimps/Fe_3a1_17/OOH HS Fe_3a1_17_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 | -1798.3406319; 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 VAC//gas_molsimps/Fe_32a_35/VAC HS//gas_molsimps/Fe_32a_35/VAC/HS forw Fe_32a_35_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 | -1275.2593659; 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_32a_35//gas_molsimps/Fe_32a_35 OH//gas_molsimps/Fe_32a_35/OH HS Fe_32a_35_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 | -1351.0854548; Eh | |||
 | 3-May-2019 | TPSSH-Mn-12-doublewater | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1996.03870782; Eh | |||
 | 3-May-2019 | tpssh-Co-16-H2O-II-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1765.75801030; Eh | |||
 | 3-May-2019 | tpssh-Ru-9-OOH | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2059.19933430; Eh |
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