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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Mar-2021 | /ANIONIC/TS 1cpin-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -773.870609760; Eh | ||||
10-Mar-2021 | /ANIONIC/TS 1adan-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -651.884664343; Eh | ||||
10-Mar-2021 | /NEUTRAL 32pindan-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -1381.28732634; Eh | ||||
10-Mar-2021 | /ANIONIC/TS 1apin-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -542.855130666; Eh | ||||
10-Mar-2021 | /ANIONIC/TS 2a2pin-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -953.476396803; Eh | ||||
10-Mar-2021 | /ANIONIC/TS 1aNpin-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -503.097177150; Eh | ||||
10-Mar-2021 | /ANIONIC/TS 1aPhF-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1611.77350145; Eh | ||||
10-Mar-2021 | /ANIONIC/TS 33dan-aduct | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1691.16494851; Eh | ||||
10-Mar-2021 | /NEUTRAL 2c2dan-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -1310.68445970; Eh | ||||
14-Oct-2021 | /STEP-B/MeOH BpinOMe | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -526.323703671; Eh |
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