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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Mar-2025 | P2-OPT | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RCAM-B3LYP | 6-31G(D,P) | -3596.59362109; Eh | |||
 | 6-Mar-2025 | P2fjord-OPT | Berga, Cristina | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RCAM-B3LYP | 6-31G(D,P) | -3596.58809684; Eh | |||
 | 31-Mar-2025 | P_01_opt | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -846.287998531; Eh | |||
 | 31-Mar-2025 | P_01_spe | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVPP | -846.7794503; Eh | |||
 | 31-Mar-2025 | P_02_opt | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -846.317618950; Eh | |||
 | 31-Mar-2025 | P_02_spe | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVPP | -846.8140418; Eh | |||
 | 31-Mar-2025 | P_03_opt | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -846.307077393; Eh | |||
 | 31-Mar-2025 | P_03_spe | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVPP | -846.804345; Eh | |||
 | 31-Mar-2025 | P_04_opt | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -846.311884342; Eh | |||
 | 31-Mar-2025 | P_04_spe | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVPP | -846.8074093; Eh | |||
 | 31-Mar-2025 | P_05_opt | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -846.316806031; Eh | |||
 | 31-Mar-2025 | P_05_spe | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVPP | -846.8132963; Eh | |||
 | 31-Mar-2025 | P_06_opt | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -846.309591482; Eh | |||
 | 31-Mar-2025 | P_06_spe | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVPP | -846.8049328; Eh | |||
 | 31-Mar-2025 | P_07_opt | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -846.302767222; Eh | |||
 | 31-Mar-2025 | P_07_spe | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVPP | -846.7985325; Eh | |||
 | 31-Mar-2025 | P_08_opt | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -846.314182159; Eh | |||
 | 31-Mar-2025 | P_08_spe | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVPP | -846.8109297; Eh | |||
 | 31-Mar-2025 | P_09_opt | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -846.316620305; Eh | |||
 | 31-Mar-2025 | P_09_spe | Sarfraz, Iqra | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVPP | -846.8130267; Eh |