Browsing by Author DeSnoo, William
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Apr-2025 | 1a | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RmPW1PW91 | 6-31G(D) | -234.498157033; Eh | |||
 | 11-Apr-2025 | 1b | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RmPW1PW91 | 6-31G(D) | -234.479609250; Eh | |||
 | 11-Apr-2025 | 1c | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RmPW1PW91 | 6-31G(D) | -155.875008649; Eh | |||
 | 5-Jul-2023 | 1c | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -470.236356899; Eh | |||
 | 11-Apr-2025 | 1d | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RmPW1PW91 | 6-31G(D) | -233.285547182; Eh | |||
 | 11-Apr-2025 | 1e | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RmPW1PW91 | 6-31G(D) | -310.691783537; Eh | |||
 | 11-Apr-2025 | 2a | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RmPW1PW91 | 6-31G(D) | -343.212826100; Eh | |||
 | 11-Apr-2025 | 2b | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RmPW1PW91 | 6-31G(D) | -380.319654063; Eh | |||
 | 11-Apr-2025 | 2c | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RmPW1PW91 | 6-31G(D) | -299.046124802; Eh | |||
 | 24-Jul-2025 | 2CO3Cs2 | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -607.662668547; Eh | |||
 | 11-Apr-2025 | 3a | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RmPW1PW91 | 6-31G(D) | -272.925961950; Eh | |||
 | 11-Apr-2025 | 3b | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RmPW1PW91 | 6-31G(D) | -467.037301846; Eh | |||
 | 5-Jul-2023 | 3c | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -470.250777117; Eh | |||
 | 11-Apr-2025 | 4a | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RmPW1PW91 | 6-31G(D) | -586.205203385; Eh | |||
 | 11-Apr-2025 | 4b | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RmPW1PW91 | 6-31G(D) | -624.839227420; Eh | |||
 | 24-Jul-2025 | 4CO3Cs2_from2c | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1215.39177534; Eh | |||
 | 11-Apr-2025 | 5a | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RmPW1PW91 | 6-31G(D) | -1080.49126814; Eh | |||
 | 11-Apr-2025 | 5b | DeSnoo, William | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RmPW1PW91 | 6-31G(D) | -538.498778974; Eh | |||
 | 11-Apr-2025 | 7a | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RmPW1PW91 | 6-31G(D) | -436.196620126; Eh | |||
 | 11-Apr-2025 | 7b | DeSnoo, William | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RmPW1PW91 | 6-31G(D) | -540.452742393; Eh |