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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-May-2019 | tpssh-Co-16-H2O-II | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1765.75801030; Eh | |||
 | 3-May-2019 | tpssh-Co-16-OH-III | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1765.12275708; Eh | |||
 | 3-May-2019 | b3lyp-Mn-12-doublewaterminuselectron | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1995.73921667; Eh | |||
 | 3-May-2019 | bp86-Mn-12-doublewaterminuselectron | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UBP86 | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1995.96936275; Eh | |||
 | 3-May-2019 | bp86-Co-16-H2O-II | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UBP86 | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1765.76085449; Eh | |||
 | 3-May-2019 | bp86-Co-16-OH-III | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RBP86 | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1765.15919353; Eh | |||
 | 3-May-2019 | bp86-Ru-2-H2O-II | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RBP86 | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1877.87350192; Eh | |||
 | 3-May-2019 | H2 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RTPSSh | 6-31g(d,p) | -1.17503497611; Eh | |||
 | 3-May-2019 | H2O | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RTPSSh | 6-31g(d,p); 6-31+g(d) | -76.4395127217; Eh | |||
 | 3-May-2019 | Mn-10-OHb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1342.53716836; Eh |
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