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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2022 | TSS_AtoC | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -587.486490887; Eh | |||
 | 7-Mar-2022 | cation_F | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -587.505420617; Eh | |||
 | 7-Mar-2022 | cation_G | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -587.521937572; Eh | |||
 | 7-Mar-2022 | TSS_AtoB | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -587.475692948; Eh | |||
 | 7-Mar-2022 | TSS_BtoF | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -587.498196453; Eh | |||
 | 7-Mar-2022 | TSS_CtoD | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -587.480770314; Eh | |||
 | 7-Mar-2022 | TSS_EtoF | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -587.429097652; Eh | |||
 | 7-Mar-2022 | TSS_BtoE | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -587.498821515; Eh | |||
 | 7-Mar-2022 | TSS_BtoD | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -587.495678235; Eh | |||
 | 7-Mar-2022 | TSS_BtoC | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -587.495787586; Eh |
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- 20 RmPW1PW91