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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
3-May-2019 | Cu-15-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) | -1429.33974887; Eh | ||||
3-May-2019 | Cu-15-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) | -1504.48770743; Eh | ||||
3-May-2019 | tpssh-Ru-2-H2O-II | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1877.84137545; Eh | ||||
3-May-2019 | Ru-6-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) | -1363.78727790; Eh | ||||
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-1-VAC-freq-dispf | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1769.36475680; Eh | ||||
3-May-2019 | Ru-2-VAC | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1801.39498429; Eh | ||||
3-May-2019 | Ru-3-VAC | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | 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 |
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