Browsing by Subject phosphinyl
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_1_1 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Single point Structure | - | - | -1045.43682482; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_1_2 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Geometry optimization Minimum | RHF; RB3LYP | STO-3G 3-21G 6-31G(D) 6-31+G(D) | -1061.36825641; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_2_1 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Geometry optimization Minimum | RHF | STO-3G | -1057.66035776; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_2_2 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Single point Structure | - | - | -1057.67511762; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_2_3 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Geometry optimization Minimum | RHF; RB3LYP | 6-31+G(D) 6-31G(D) | -1061.33917273; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_3_1 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Single point Structure | - | - | -1045.46889722; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_3_2 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Geometry optimization Minimum | RHF; RB3LYP | STO-3G 3-21G 6-31G(D) 6-31+G(D) | -1061.36960504; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_3_PPrelaxedscan_1 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Geometry optimization Minimum | UHF | STO-3G 3-21G | -1057.65521599; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_3_PPrelaxedscan_2 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Geometry optimization Minimum | UHF | 6-31G(D) 6-31+G(D) | -1061.34467856; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_3_PPrelaxedscan_3 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Single point Structure | - | - | -807.076756422; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_3_PPrelaxedscan_4 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Single point Structure | - | - | -1061.29962567; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_3_PPrelaxedscan_5 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Geometry optimization Minimum | UB3LYP | 6-31G(D) 6-31+G(D) | -1061.31763542; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_3_PPrigidscan_1 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Single point Structure | UHF | STO-3G 3-21G 6-31G(D) 6-31+G(D) | -1061.34438539; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_3_PPrigidscan_2 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Single point Structure | UB3LYP | 6-31G(D) 6-31+G(D) | -1061.31181074; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_3_PPrigidscan_3 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Single point Structure | UB3LYP | 6-31G(D) | -1061.2858982; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_4_1 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Geometry optimization Minimum | RHF | STO-3G | -1052.15656973; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_4_2 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Geometry optimization Minimum | RHF | 3-21G 6-31G(D) | -1057.70323755; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_4_3 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Geometry optimization Minimum | RHF | 6-31+G(D) | -1061.34606016; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_4_4 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Single point Structure | - | - | -1061.35075560; Eh | |||
 | 24-Jun-2025 | /bis-PEtAm2 bis-PEtAm2_C2_4_5 | Pye, Cory | Gaussian; 03; AM64L-G03RevD.02 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -1061.12567506; Eh |