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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 10-Mar-2021 | /NEUTRAL 33dan-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1599.31395644; Eh | |||
![]() | 10-Mar-2021 | /NEUTRAL 1epin-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -489.1471187; Eh | |||
![]() | 10-Mar-2021 | /NEUTRAL 1apin-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -451.085659; Eh | |||
![]() | 10-Mar-2021 | /NEUTRAL 2c2pin-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1092.6500133; Eh | |||
![]() | 10-Mar-2021 | /NEUTRAL 2b2dan-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1119.0080822; Eh | |||
![]() | 10-Mar-2021 | /NEUTRAL 1aPhF-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1519.9219711; Eh | |||
![]() | 10-Mar-2021 | /NEUTRAL 1adan-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -560.1033967; Eh | |||
![]() | 10-Mar-2021 | /NEUTRAL 3pin2dan-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1490.3046394; Eh | |||
![]() | 14-Oct-2021 | /Bpin-Bdan TSA2-Bdan | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1766.69812951; Eh | |||
![]() | 14-Oct-2021 | /Bpin-Bdan A2-Bdan | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1046.58467722; Eh |
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