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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Aug-2020 | Ru3_N-AlCo3-Evac-b3lyp-ls-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7432.94138963; Eh | ||||
10-Aug-2020 | Ru3_N-AlCo3-Evac-b3lyp-hs-pcm | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7432.90108876; Eh | ||||
10-Aug-2020 | Ru3_N-AlCo3-Evac-b3lyp-ls-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7432.94138964; Eh | ||||
10-Aug-2020 | Ru3_N-AlCo3-Evac-b3lyp-mul13-pcm | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7432.93080992; Eh | ||||
10-Aug-2020 | Eooh_Ru_N-Al-b3lyp-ls-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7583.92150041; Eh | ||||
10-Aug-2020 | Mn_N-PCo3-Evac-b3lyp-hs-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7640.41557947; Eh | ||||
10-Aug-2020 | Mn_N-PCo3-Evac-b3lyp-hs-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7640.41557947; Eh | ||||
10-Aug-2020 | PCo4-Evac-b3lyp-hs-pcm-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7681.52391173; Eh | ||||
10-Aug-2020 | AlCo4-Eoh-b3lyp-ls-pcmbb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7560.08706500; Eh | ||||
16-Jan-2023 | ts-to-aniline | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2SVP | -1502.31834580; Eh |
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- 1515 Gaussian
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