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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Mar-2021 | N1+_cS_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RTPSSh | DEF2SVP | - | ||||
16-Mar-2021 | 1tsI_cS_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RTPSSh | DEF2SVP | - | ||||
16-Mar-2021 | 1intII_cS_SVP | Schön, Florian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RTPSSh | DEF2SVP | - | ||||
3-May-2019 | Ru-2-VAC-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1801.39498429; Eh | ||||
3-May-2019 | Ru-9-VAC-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1908.24207322; Eh | ||||
3-May-2019 | Ru-3-VAC-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1540.69336406; Eh | ||||
3-May-2019 | Ni-17-VAC-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2305.35690425; Eh | ||||
3-May-2019 | Fe-13-OH-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2495.79109798; Eh | ||||
3-May-2019 | Co-16-OH-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1765.12275708; Eh | ||||
3-May-2019 | Co-16-OOH-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1840.26157846; Eh |
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