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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 1bdan-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -599.4055742; Eh | |||
![]() | 10-Mar-2021 | /NEUTRAL 1bpin-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -490.3876246; Eh | |||
![]() | 10-Mar-2021 | /NEUTRAL 1cdan-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -791.0807658; Eh | |||
![]() | 10-Mar-2021 | /NEUTRAL 1cpin-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -682.0614792; 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 2a2dan-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) | -1079.70545588; Eh | |||
![]() | 10-Mar-2021 | /NEUTRAL 2a2pin-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -861.6728786; Eh | |||
![]() | 10-Mar-2021 | /NEUTRAL 2apindan-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -970.6930014; 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 2b2pin-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -900.9749634; Eh | |||
![]() | 10-Mar-2021 | /NEUTRAL 2bpindan-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1009.9936947; 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 | |||
![]() | 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 2cpindan-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1201.6685722; 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 | /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 33pin-H | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | 6-31G(D,P) | -1272.2654775; 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 | |||
![]() | 23-Jun-2021 | NH_intermediate | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -1530.16457749; Eh | |||
![]() | 23-Jun-2021 | NN_bond_breaking_TS | Salom, Antoni | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -1529.01704125; Eh |