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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_FtoG | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -587.495258789; Eh | |||
 | 7-Mar-2022 | TSS_EtoG | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RmPW1PW91 | 6-31+G(D,P) | -587.488033212; Eh | |||
 | 7-Mar-2022 | TSS_FtoG_IRC_forward | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-31+G(D,P) | -587.504561244; Eh | |||
 | 7-Mar-2022 | TSS_EtoG_IRC_forward | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-31+G(D,P) | -587.510644503; Eh | |||
 | 7-Mar-2022 | TSS_EtoG_IRC_reverse | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-31+G(D,P) | -587.501351756; Eh | |||
 | 7-Mar-2022 | cation_D | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -587.509930056; Eh | |||
 | 7-Mar-2022 | cation_E | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -587.510341464; Eh | |||
 | 7-Mar-2022 | TSS_FtoG_IRC_reverse | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-31+G(D,P) | -587.512727901; Eh | |||
 | 7-Mar-2022 | TSS_AtoC_IRC_reverse_last_point_opt | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -587.497676404; Eh | |||
 | 7-Mar-2022 | TSS_AtoC_IRC_forward_last_point_opt | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RmPW1PW91 | 6-31+G(D,P) | -587.500920218; Eh |
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