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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Mar-2021 | 3intII_T_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UTPSSh | DEF2SVP | - | |||
 | 1-Jul-2019 | /dispersion/Cu_15/Evac dispersion_Cu-15-VAC-freq | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1353.6093323; Eh | |||
 | 1-Jul-2019 | /dispersion/Ni_17/Eo dispersion_Ni-17-O | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -2380.6143515; Eh | |||
 | 1-Jul-2019 | /dispersion/Co_16/Evac dispersion_Co-16-VAC-freq | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1689.4253085; Eh | |||
 | 1-Jul-2019 | /dispersion/Fe_14/Evac dispersion_Fe-14-VAC-freq | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1041.7721768; Eh | |||
 | 1-Jul-2019 | /dispersion/Fe_13/Eooh dispersion_Fe-13-OOH | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -2571.0446319; Eh | |||
 | 1-Jul-2019 | /dispersion/Fe_13/Eo dispersion_Fe-13-O | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -2495.2513901; Eh | |||
 | 1-Jul-2019 | /dispersion/Mn_12/Evac dispersion_Mn-12-VAC-octet-freq | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1919.7067709; Eh | |||
 | 1-Jul-2019 | /dispersion/Mn_12/Eooh dispersion_Mn-12-OOH-freq | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -2070.6640506; Eh | |||
 | 1-Jul-2019 | /dispersion/Mn_11/Eooh dispersion_Mn-11-OOH-freq | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1378.042977; Eh |
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