Browsing by Author Potluri, Abhay
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Oct-2025 | 3-Dihydrodiscorhabdin-C_IntD | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -6081.83327958; Eh | |||
 | 3-Oct-2025 | 3-Dihydrodiscorhabdin-C_TS1 | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -6082.00144486; Eh | |||
 | 3-Oct-2025 | 3-Dihydrodiscorhabdin-C_TS1_Forward_IRC | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-311+G(D,P) | -6082.02110574; Eh | |||
 | 3-Oct-2025 | 3-Dihydrodiscorhabdin-C_TS1_Forward_IRC_IntB | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -6082.02117992; Eh | |||
 | 3-Oct-2025 | 3-Dihydrodiscorhabdin-C_TS1_Reverse_IRC | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-311+G(D,P) | -6082.00437380; Eh | |||
 | 3-Oct-2025 | 3-Dihydrodiscorhabdin-C_TS1_Reverse_IRC_IntA | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -6082.00437439; Eh | |||
 | 3-Oct-2025 | 3-Dihydrodiscorhabdin-C_TS2 | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-311+G(D,P) | -6082.01653646; Eh | |||
 | 3-Oct-2025 | 3-Dihydrodiscorhabdin-C_TS2_Forward_IRC | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-311+G(D,P) | -6082.02120091; Eh | |||
 | 3-Oct-2025 | 3-Dihydrodiscorhabdin-C_TS2_Forward_IRC_IntB | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -6082.02120098; Eh | |||
 | 3-Oct-2025 | 3-Dihydrodiscorhabdin-C_TS2_Reverse_IRC | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-311+G(D,P) | -6082.02441607; Eh | |||
 | 3-Oct-2025 | 3-Dihydrodiscorhabdin-C_TS2_Reverse_IRC_IntC | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -6082.02441620; Eh | |||
 | 3-Oct-2025 | Ammonia | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -56.5458496154; Eh | |||
 | 3-Oct-2025 | Ammonium | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -56.8815381508; Eh | |||
 | 21-Dec-2025 | /Calculations 1CineoleR_R | Potluri, Abhay | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RmPW1PW91 | 6-311G(D,P) | -391.021631546; Eh | |||
 | 21-Dec-2025 | /Calculations 1R_mPW1PW91_6-31+G(d,p) | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -390.957768332; Eh | |||
 | 21-Dec-2025 | /Calculations 1R_mPW1PW91_6-311+G(d,p) | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-311+G(D,P) | -391.023525738; Eh | |||
 | 21-Dec-2025 | /Calculations 1R_mPW1PW91_6-31G(d,p) | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31G(D,P) | -390.954387099; Eh | |||
 | 21-Dec-2025 | /Calculations A_mPW1PW91_6-31+G(d,p) | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -467.381051166; Eh | |||
 | 21-Dec-2025 | /Calculations A_mPW1PW91_6-311+G(d,p) | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-311+G(D,P) | -467.469035648; Eh | |||
 | 21-Dec-2025 | /Calculations A_mPW1PW91_6-31G(d,p) | Potluri, Abhay | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31G(D,P) | -467.374416395; Eh |