Browsing by Title
Showing results 25407 to 25426 of 93367
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 26-Aug-2024 | geom63_LLT_nox2_w5 | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1029.1332389; Eh | |||
![]() | 26-Aug-2024 | geom63_nox2_w10_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1411.335192; Eh | |||
![]() | 26-Aug-2024 | geom63_nox2_w11_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -1488.364399; Eh | |||
![]() | 26-Aug-2024 | geom63_nox2_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1487.7860825; Eh | |||
![]() | 26-Aug-2024 | geom63_nox2_w11_nodisp_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -1488.2690582; Eh | |||
![]() | 26-Aug-2024 | geom63_nox2_w11_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -1487.81382392; Eh | |||
![]() | 26-Aug-2024 | geom63_nox2_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1182.0188146; Eh | |||
![]() | 26-Aug-2024 | geom63_nox2_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1258.4554619; Eh | |||
![]() | 26-Aug-2024 | geom63_nox3_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1429.0767136; Eh | |||
![]() | 26-Aug-2024 | geom63_nox_w10_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1087.8449502; Eh | |||
![]() | 26-Aug-2024 | geom63_nox_w12_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1240.7218468; Eh | |||
![]() | 26-Aug-2024 | geom63_nox_w5_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -705.6423209; Eh | |||
![]() | 26-Aug-2024 | geom63_nox_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -782.0831212; Eh | |||
![]() | 26-Aug-2024 | geom63_nox_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -858.5270715; Eh | |||
![]() | 26-Aug-2024 | geom63_nox_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -934.9644839; Eh | |||
![]() | 26-Aug-2024 | geom63_nox_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1011.4062524; Eh | |||
![]() | 26-Aug-2024 | geom63_w10_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -764.3478483; Eh | |||
![]() | 26-Aug-2024 | geom63_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -840.7865477; Eh | |||
![]() | 26-Aug-2024 | geom63_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -458.5836101; Eh | |||
![]() | 26-Aug-2024 | geom63_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -535.0279817; Eh |