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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //ht_paper_misc h2_h2o_tpssh//ht_paper_misc/h2_h2o_tpssh H2 tpssh-H2 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RTPSSh | 6-31G(D,P) GEN | -1.17503497611; Eh | |||
 | 25-Feb-2021 | //ht_paper_misc h2_h2o_tpssh//ht_paper_misc/h2_h2o_tpssh H2O tpssh-H2O | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RTPSSh | 6-31G(D,P) 6-31+G(D) GEN | -76.4395127217; 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-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 | 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 | Ru-6-VAC | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1363.78727790; Eh |
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