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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Jul-2022 | /Water/mPW1PW91_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) TS2 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RmPW1PW91 | 6-311+G(D,P) | -1264.8151557; Eh | |||
 | 15-Jul-2022 | /Water/mPW1PW91_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) intermediate_C | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RmPW1PW91 | 6-311+G(D,P) | -1264.8700439; Eh | |||
 | 15-Jul-2022 | /Water/mPW1PW91_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) intermediate_D | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RmPW1PW91 | 6-311+G(D,P) | -1569.191144; Eh | |||
 | 15-Jul-2022 | /Water/mPW1PW91_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) TS1 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RmPW1PW91 | 6-311+G(D,P) | -1341.2733383; Eh | |||
 | 15-Jul-2022 | /Water/mPW1PW91_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) TS3 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RmPW1PW91 | 6-311+G(D,P) | -1264.8273715; Eh | |||
 | 15-Jul-2022 | /Water/mPW1PW91_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) TS5 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RmPW1PW91 | 6-311+G(D,P) | -1569.0682517; Eh | |||
 | 15-Jul-2022 | /Water/mPW1PW91_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) TS4 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RmPW1PW91 | 6-311+G(D,P) | -1264.822332; Eh | |||
 | 15-Jul-2022 | /Water/mPW1PW91_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) intermediate_A2 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RmPW1PW91 | 6-311+G(D,P) | -1264.8632431; Eh | |||
 | 15-Jul-2022 | /Water/mPW1PW91_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) intermediate_A | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RmPW1PW91 | 6-311+G(D,P) | -1341.2910334; Eh | |||
 | 15-Jul-2022 | /Water/mPW1PW91_6-311+G(d,p)__mPW1PW91_6-31+G(d,p) intermediate_B | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RmPW1PW91 | 6-311+G(D,P) | -1264.8341379; Eh |
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