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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Jun-2023 | TS3_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | GEN | -4251.72256834; Eh | |||
 | 28-Jun-2023 | TS1_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | GEN | -4251.73929273; Eh | |||
 | 28-Jun-2023 | TS_O | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | GEN | -4251.73723035; Eh | |||
 | 28-Jun-2023 | TS2_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | GEN | -4251.71903502; Eh | |||
 | 2-Mar-2023 | TS2C3(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -5896.38624344; Eh | |||
 | 2-Mar-2023 | TS3C4(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -6125.06389632; Eh | |||
 | 2-Mar-2023 | /substituent_effect TS3C4_OMe(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -6239.38299921; Eh | |||
 | 2-Mar-2023 | TS3C4(Q) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -6125.03094527; Eh | |||
 | 2-Mar-2023 | /substituent_effect TS3C4_CF3(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -6461.54629083; Eh | |||
 | 2-Mar-2023 | /substituent_effect TS3C4_OMe(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -6239.367556; Eh |
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